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

ID: ALA4475764

Chembl Id: CHEMBL4475764

PubChem CID: 155537702

Max Phase: Preclinical

Molecular Formula: C23H20F3N5O2S

Molecular Weight: 487.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1

Standard InChI:  InChI=1S/C23H20F3N5O2S/c24-17-4-2-16(3-5-17)20-15-30-11-8-22(28-23(30)27-20)29-9-1-10-31(13-12-29)34(32,33)21-7-6-18(25)14-19(21)26/h2-8,11,14-15H,1,9-10,12-13H2

Standard InChI Key:  VWMMXAUXAXPJDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475764

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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: 487.51

Molecular Weight (Monoisotopic): 487.1290

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 70.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -2.34

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