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

ID: ALA4567573

Chembl Id: CHEMBL4567573

PubChem CID: 155558322

Max Phase: Preclinical

Molecular Formula: C24H24FN5O3S

Molecular Weight: 481.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1

Standard InChI:  InChI=1S/C24H24FN5O3S/c1-33-20-7-9-21(10-8-20)34(31,32)30-13-2-12-28(15-16-30)23-11-14-29-17-22(26-24(29)27-23)18-3-5-19(25)6-4-18/h3-11,14,17H,2,12-13,15-16H2,1H3

Standard InChI Key:  GZGNETZDBPVVKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4567573

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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: 481.55

Molecular Weight (Monoisotopic): 481.1584

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 80.04

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: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -2.18

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