4-((4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl)methyl)-2-phenylthiazole

ID: ALA4064803

Chembl Id: CHEMBL4064803

PubChem CID: 59366166

Max Phase: Preclinical

Molecular Formula: C25H26N4OS

Molecular Weight: 430.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1

Standard InChI:  InChI=1S/C25H26N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,18H,6,13-17H2,1H3

Standard InChI Key:  JEIWXIPRKPROPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4064803

   CXCR7 HCl

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.58

Molecular Weight (Monoisotopic): 430.1827

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.15

CX LogP: 4.48

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.74

References

1. Menhaji-Klotz E, Hesp KD, Londregan AT, Kalgutkar AS, Piotrowski DW, Boehm M, Song K, Ryder T, Beaumont K, Jones RM, Atkinson K, Brown JA, Litchfield J, Xiao J, Canterbury DP, Burford K, Thuma BA, Limberakis C, Jiao W, Bagley SW, Agarwal S, Crowell D, Pazdziorko S, Ward J, Price DA, Clerin V..  (2018)  Discovery of a Novel Small-Molecule Modulator of C-X-C Chemokine Receptor Type 7 as a Treatment for Cardiac Fibrosis.,  61  (8): [PMID:29627981] [10.1021/acs.jmedchem.8b00190]

2. Aspnes GE, Menhaji-Klotz E, Boehm M, Londregan AT, Lee ECY, Limberakis C, Coffey SB, Brown JA, Jones RM, Hesp KD..  (2021)  Discovery and evaluation of non-basic small molecule modulators of the atypical chemokine receptor CXCR7.,  50  [PMID:34400299] [10.1016/j.bmcl.2021.128320]

Source

Source(1):

• Scientific Literature