Methyl 4-(2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl)-1,4-diazepane-1-carboxylate

ID: ALA4553757

Chembl Id: CHEMBL4553757

PubChem CID: 155555733

Max Phase: Preclinical

Molecular Formula: C19H20FN5O2

Molecular Weight: 369.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H20FN5O2/c1-27-19(26)24-9-2-8-23(11-12-24)17-7-10-25-13-16(21-18(25)22-17)14-3-5-15(20)6-4-14/h3-7,10,13H,2,8-9,11-12H2,1H3

Standard InChI Key:  OVPWCOOWQWTYJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553757

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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: 369.40

Molecular Weight (Monoisotopic): 369.1601

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 62.97

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: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -2.08

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