ID: ALA1952211

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Small molecule

Representations

Synonyms (1): Ro-4383596
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1

Standard InChI:  InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m0/s1

Standard InChI Key:  NDEFXZOKPREYOV-PMACEKPBSA-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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 90.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 0.63

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -0.71

References

1. McDermott LA, Simcox M, Higgins B, Nevins T, Kolinsky K, Smith M, Yang H, Li JK, Chen Y, Ke J, Mallalieu N, Egan T, Kolis S, Railkar A, Gerber L, Luk KC..  (2005)  RO4383596, an orally active KDR, FGFR, and PDGFR inhibitor: synthesis and biological evaluation.,  13  (16): [PMID:15953730] [10.1016/j.bmc.2005.05.012]

Source

Source(1):

• Scientific Literature