4-(2-(4-Fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

ID: ALA4593163

Chembl Id: CHEMBL4593163

PubChem CID: 155568986

Max Phase: Preclinical

Molecular Formula: C19H23FN6O2S

Molecular Weight: 418.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H23FN6O2S/c1-23(2)29(27,28)26-10-3-9-24(12-13-26)18-8-11-25-14-17(21-19(25)22-18)15-4-6-16(20)7-5-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3

Standard InChI Key:  KYSIWQNLYATJFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4593163

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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: 418.50

Molecular Weight (Monoisotopic): 418.1587

AlogP: 1.85

#Rotatable Bonds: 4

Polar Surface Area: 74.05

Molecular Species: NEUTRAL

HBA: 6

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: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

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