4-[(7-Chloro-3-diethylcarbamoylmethyl-4-oxo-2-piperidin-1-ylmethyl-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-pyridin-3-ylmethyl-benzamide

ID: ALA122897

PubChem CID: 10876117

Max Phase: Preclinical

Molecular Formula: C37H42ClN7O3

Molecular Weight: 668.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(CC(=O)N(CC)CC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1

Standard InChI:  InChI=1S/C37H42ClN7O3/c1-4-17-44(30-14-12-28(13-15-30)36(47)40-23-27-11-10-16-39-22-27)24-29-20-31-33(21-32(29)38)41-34(25-42-18-8-7-9-19-42)45(37(31)48)26-35(46)43(5-2)6-3/h1,10-16,20-22H,5-9,17-19,23-26H2,2-3H3,(H,40,47)

Standard InChI Key:  SWQSZDMBGUUMRF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA122897

   4-[n-[7-Chloro-3-diethylcarbamoylmethyl-4-oxo-2-(piperidin-1-yl)methyl-3,4-dihydroquinazolin-6-ylmethyl]-n-(prop-2-ynyl)amino]-n-(3-pyridylmethyl)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: 668.24

Molecular Weight (Monoisotopic): 667.3038

AlogP: 4.87

#Rotatable Bonds: 13

Polar Surface Area: 103.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.21

CX LogP: 3.82

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: -1.90

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