2-(4-Fluorophenyl)-7-(4-((4-methyl-3-nitrophenyl)sulfonyl)-1,4-diazepan-1-yl)imidazo[1,2-a]pyrimidine

ID: ALA4585336

Chembl Id: CHEMBL4585336

PubChem CID: 155562298

Max Phase: Preclinical

Molecular Formula: C24H23FN6O4S

Molecular Weight: 510.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23FN6O4S/c1-17-3-8-20(15-22(17)31(32)33)36(34,35)30-11-2-10-28(13-14-30)23-9-12-29-16-21(26-24(29)27-23)18-4-6-19(25)7-5-18/h3-9,12,15-16H,2,10-11,13-14H2,1H3

Standard InChI Key:  MIZKFZIJJMJMFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585336

   ---

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: 510.55

Molecular Weight (Monoisotopic): 510.1486

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 113.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

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