ID: ALA4285792

Max Phase: Preclinical

Molecular Formula: C31H32F2N6O6

Molecular Weight: 622.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCC(O)CN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C31H32F2N6O6/c1-19-26(44-17-23(40)15-38-10-12-43-13-11-38)16-39-27(19)28(34-18-35-39)45-25-7-6-22(14-24(25)33)37-30(42)31(8-9-31)29(41)36-21-4-2-20(32)3-5-21/h2-7,14,16,18,23,40H,8-13,15,17H2,1H3,(H,36,41)(H,37,42)

Standard InChI Key:  OFPQHQDWNLXNKV-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: 622.63

Molecular Weight (Monoisotopic): 622.2351

AlogP: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 139.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.09

CX Basic pKa: 6.50

CX LogP: 3.90

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -1.51

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