ID: ALA4292884

Max Phase: Preclinical

Molecular Formula: C30H31F2N7O4

Molecular Weight: 591.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C30H31F2N7O4/c1-18-22(26(40)33-13-4-14-38(2)3)16-39-25(18)27(34-17-35-39)43-24-10-9-21(15-23(24)32)37-29(42)30(11-12-30)28(41)36-20-7-5-19(31)6-8-20/h5-10,15-17H,4,11-14H2,1-3H3,(H,33,40)(H,36,41)(H,37,42)

Standard InChI Key:  LKHBLJXMYCTBJQ-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: 591.62

Molecular Weight (Monoisotopic): 591.2406

AlogP: 4.15

#Rotatable Bonds: 11

Polar Surface Area: 129.96

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.10

CX Basic pKa: 9.30

CX LogP: 4.04

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.47

References

1. Shi W, Qiang H, Huang D, Bi X, Huang W, Qian H..  (2018)  Exploration of novel pyrrolo[2,1-f][1,2,4]triazine derivatives with improved anticancer efficacy as dual inhibitors of c-Met/VEGFR-2.,  158  [PMID:30248654] [10.1016/j.ejmech.2018.09.050]

Source

Source(1):

• Scientific Literature