4-[(7-Chloro-3-methyl-4-oxo-2-piperidin-1-ylmethyl-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(3-[1,2,4]triazol-1-yl-propyl)-benzamide

ID: ALA124240

PubChem CID: 10962985

Max Phase: Preclinical

Molecular Formula: C31H35ClN8O2

Molecular Weight: 587.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2cncn2)cc1

Standard InChI:  InChI=1S/C31H35ClN8O2/c1-3-13-39(25-10-8-23(9-11-25)30(41)34-12-7-16-40-22-33-21-35-40)19-24-17-26-28(18-27(24)32)36-29(37(2)31(26)42)20-38-14-5-4-6-15-38/h1,8-11,17-18,21-22H,4-7,12-16,19-20H2,2H3,(H,34,41)

Standard InChI Key:  HVSXTJDHNJPKFN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA124240

   4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 587.13

Molecular Weight (Monoisotopic): 586.2572

AlogP: 3.62

#Rotatable Bonds: 11

Polar Surface Area: 101.18

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 3.08

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.91

References

1. Bavetsias V, Skelton LA, Yafai F, Mitchell F, Wilson SC, Allan B, Jackman AL..  (2002)  The design and synthesis of water-soluble analogues of CB30865, a quinazolin-4-one-based antitumor agent.,  45  (17): [PMID:12166942] [10.1021/jm011081s]

Source

Source(1):

• Scientific Literature