MLN-3897

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H37ClN2O3
Molecular Weight	533.101
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)(O)C1=CC=C2OCC3=C(C=CC=N3)\C(=C/CCN4CC[C@](O)(C5=CC=C(Cl)C=C5)C(C)(C)C4)C2=C1

InChI

InChIKey=ZGFJFBOLVLFLLN-MOLVWPNASA-N

InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+/t32-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H37ClN2O3
Molecular Weight	533.101
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:05:10 GMT 2023` Edited by `admin` on `Sat Dec 16 18:05:10 GMT 2023`
Record UNII	50SF8H9DCZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MLN-3897

Common Name

English

AVE-9897

Code

English

(4S)-4-(4-CHLOROPHENYL)-1-((3E)-3-(9-(1-HYDROXY-1-METHYL-ETHYL)-5H-(1)BENZOXEPINO(3,4-B)PYRIDIN-11-YLIDENE)PROPYL)-3,3-DIMETHYL-PIPERIDIN-4-OL

Systematic Name

English

BENZOXEPINO(3,4-B)PYRIDINE-7-METHANOL, 5-(3-((4S)-4-(4-CHLOROPHENYL)-4-HYDROXY-3,3-DIMETHYL-1-PIPERIDINYL)PROPYLIDENE)-5,11-DIHYDRO-.ALPHA.,.ALPHA.-DIMETHYL-

Systematic Name

English

Code System Code Type Description

FDA UNII

50SF8H9DCZ

Created by admin on Sat Dec 16 18:05:11 GMT 2023 , Edited by admin on Sat Dec 16 18:05:11 GMT 2023

PRIMARY

PUBCHEM

11527774

Created by admin on Sat Dec 16 18:05:11 GMT 2023 , Edited by admin on Sat Dec 16 18:05:11 GMT 2023

PRIMARY

CAS

849105-26-6

Created by admin on Sat Dec 16 18:05:11 GMT 2023 , Edited by admin on Sat Dec 16 18:05:11 GMT 2023

PRIMARY

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C-C CHEMOKINE RECEPTOR TYPE 1

TARGET -> INHIBITOR

Comments:

Compound Inhibited recruitment of immune cells induced by CCL3, but a phase II trial investigating rheumatoid arthritis was terminated due to no discernible activity in patients with rheumatoid arthritis at a concentration of 10 mg once daily.

Amount:


					RU8V7KXI4Y

MLN-3897 CITRATE

SALT/SOLVATE -> PARENT

Amount:

Related Record Type Details


					50SF8H9DCZ

MLN-3897

ACTIVE MOIETY

Comments:

MLN3897 (Aventis' compound code: AVE-9897), an orally-administered small molecule, is designed to block CCR1, a chemokine receptor found on the surface of various cells in the immune system which is believed to play a role in a number of inflammatory conditions, including rheumatoid arthritis, multiple sclerosis and psoriasis. The primary objectives of this double-blind, placebo- controlled, single dose-escalation study are to evaluate the safety, tolerability, pharmacokinetic and to obtain preliminary information on receptor binding properties of the compound.

Amount: