ID: ALA377466

Max Phase: Preclinical

Molecular Formula: C20H17N7O7

Molecular Weight: 467.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C3

Standard InChI:  InChI=1S/C20H17N7O7/c21-20-25-15-14(17(31)26-20)22-11-7-27(18(32)13(11)24-15)9-3-1-8(2-4-9)16(30)23-10(19(33)34)5-6-12(28)29/h1-4,10H,5-7H2,(H,23,30)(H,28,29)(H,33,34)(H3,21,24,25,26,31)

Standard InChI Key:  KRSGNZLDIIQEHN-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: 467.40

Molecular Weight (Monoisotopic): 467.1189

AlogP: -0.08

#Rotatable Bonds: 7

Polar Surface Area: 221.82

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.12

CX Basic pKa:

CX LogP: -0.22

CX LogD: -6.89

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.47

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