4-((4-(1-Methyl-1H-indazol-7-yl)-1,4-diazepan-1-yl)methyl)-2-phenylthiazole

ID: ALA4087410

Chembl Id: CHEMBL4087410

PubChem CID: 70809652

Max Phase: Preclinical

Molecular Formula: C23H25N5S

Molecular Weight: 403.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21

Standard InChI:  InChI=1S/C23H25N5S/c1-26-22-19(15-24-26)9-5-10-21(22)28-12-6-11-27(13-14-28)16-20-17-29-23(25-20)18-7-3-2-4-8-18/h2-5,7-10,15,17H,6,11-14,16H2,1H3

Standard InChI Key:  KZOZGINZZQXYTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087410

   4-[[4-(1-Methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

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: 403.56

Molecular Weight (Monoisotopic): 403.1831

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 37.19

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.43

CX LogP: 3.92

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.16

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]

Source

Source(1):

• Scientific Literature