ID: ALA4277848

Max Phase: Preclinical

Molecular Formula: C32H34F2N6O6

Molecular Weight: 636.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCC(O)CN2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C32H34F2N6O6/c1-19-27(45-17-24(42)15-39-12-8-23(41)9-13-39)16-40-28(19)29(35-18-36-40)46-26-7-6-22(14-25(26)34)38-31(44)32(10-11-32)30(43)37-21-4-2-20(33)3-5-21/h2-7,14,16,18,23-24,41-42H,8-13,15,17H2,1H3,(H,37,43)(H,38,44)

Standard InChI Key:  VIIXGCDJLIQYIW-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: 636.66

Molecular Weight (Monoisotopic): 636.2508

AlogP: 3.66

#Rotatable Bonds: 11

Polar Surface Area: 150.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.09

CX Basic pKa: 8.16

CX LogP: 3.44

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -1.28

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