(4-Chlorophenyl)(4-(2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl)-1,4-diazepan-1-yl)methanone

ID: ALA4539196

Chembl Id: CHEMBL4539196

PubChem CID: 155549991

Max Phase: Preclinical

Molecular Formula: C24H21ClFN5O

Molecular Weight: 449.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1

Standard InChI:  InChI=1S/C24H21ClFN5O/c25-19-6-2-18(3-7-19)23(32)30-12-1-11-29(14-15-30)22-10-13-31-16-21(27-24(31)28-22)17-4-8-20(26)9-5-17/h2-10,13,16H,1,11-12,14-15H2

Standard InChI Key:  FIQZDTCJPKZTPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539196

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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: 449.92

Molecular Weight (Monoisotopic): 449.1419

AlogP: 4.54

#Rotatable Bonds: 3

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -2.14

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