ID: ALA209381

Max Phase: Preclinical

Molecular Formula: C18H18N6O4

Molecular Weight: 382.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(O)c2nc(CCN(C)c3ccc(C(=O)O)cc3)cnc2n1

Standard InChI:  InChI=1S/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26)

Standard InChI Key:  CLUYOQSENFIUNI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 382.38

Molecular Weight (Monoisotopic): 382.1390

AlogP: 1.46

#Rotatable Bonds: 6

Polar Surface Area: 141.43

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.75

CX Basic pKa: 3.24

CX LogP: 1.55

CX LogD: -0.91

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.12

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

Source

Source(1):

• Scientific Literature