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

ID: ALA4067681

Chembl Id: CHEMBL4067681

PubChem CID: 137632684

Max Phase: Preclinical

Molecular Formula: C23H23N5S

Molecular Weight: 401.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(CN3CCCN(c4nccc5cccnc45)CC3)cs2)cc1

Standard InChI:  InChI=1S/C23H23N5S/c1-2-6-19(7-3-1)23-26-20(17-29-23)16-27-12-5-13-28(15-14-27)22-21-18(9-11-25-22)8-4-10-24-21/h1-4,6-11,17H,5,12-16H2

Standard InChI Key:  KMPNLVRREJEJEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4067681

   ---

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: 401.54

Molecular Weight (Monoisotopic): 401.1674

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.20

CX LogP: 4.01

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -2.04

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