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

ID: ALA4519858

Chembl Id: CHEMBL4519858

PubChem CID: 155542137

Max Phase: Preclinical

Molecular Formula: C25H24FN5O

Molecular Weight: 429.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1

Standard InChI:  InChI=1S/C25H24FN5O/c26-21-9-7-20(8-10-21)22-18-31-14-11-23(28-25(31)27-22)29-12-4-13-30(16-15-29)24(32)17-19-5-2-1-3-6-19/h1-3,5-11,14,18H,4,12-13,15-17H2

Standard InChI Key:  QKVQYKHCLUZEEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4519858

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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: 429.50

Molecular Weight (Monoisotopic): 429.1965

AlogP: 3.82

#Rotatable Bonds: 4

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: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.91

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