4-((4-(2-(4-Fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl)-1,4-diazepan-1-yl)sulfonyl)benzonitrile

ID: ALA4516386

Chembl Id: CHEMBL4516386

PubChem CID: 155540248

Max Phase: Preclinical

Molecular Formula: C24H21FN6O2S

Molecular Weight: 476.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1

Standard InChI:  InChI=1S/C24H21FN6O2S/c25-20-6-4-19(5-7-20)22-17-30-13-10-23(28-24(30)27-22)29-11-1-12-31(15-14-29)34(32,33)21-8-2-18(16-26)3-9-21/h2-10,13,17H,1,11-12,14-15H2

Standard InChI Key:  KRSVYENTXZZLOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516386

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.54

Molecular Weight (Monoisotopic): 476.1431

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 94.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -2.46

References

1. Mantipally M, Gangireddy MR, Gundla R, Badavath VN, Mandha SR, Maddipati VC..  (2019)  Rational design, molecular docking and synthesis of novel homopiperazine linked imidazo[1,2-a]pyrimidine derivatives as potent cytotoxic and antimicrobial agents.,  29  (16): [PMID:31239178] [10.1016/j.bmcl.2019.06.031]

Source

Source(1):

• Scientific Literature