ID: ALA4282387

Max Phase: Preclinical

Molecular Formula: C32H35F2N7O5

Molecular Weight: 635.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCC(O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C32H35F2N7O5/c1-20-27(45-18-24(42)16-40-13-11-39(2)12-14-40)17-41-28(20)29(35-19-36-41)46-26-8-7-23(15-25(26)34)38-31(44)32(9-10-32)30(43)37-22-5-3-21(33)4-6-22/h3-8,15,17,19,24,42H,9-14,16,18H2,1-2H3,(H,37,43)(H,38,44)

Standard InChI Key:  OJDVWGXCETZZLV-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: 635.67

Molecular Weight (Monoisotopic): 635.2668

AlogP: 3.45

#Rotatable Bonds: 11

Polar Surface Area: 133.56

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: 7.71

CX LogP: 3.97

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -1.43

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