ID: ALA4276790

Max Phase: Preclinical

Molecular Formula: C31H32F2N6O5

Molecular Weight: 606.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C31H32F2N6O5/c1-20-26(43-14-2-11-38-12-15-42-16-13-38)18-39-27(20)28(34-19-35-39)44-25-8-7-23(17-24(25)33)37-30(41)31(9-10-31)29(40)36-22-5-3-21(32)4-6-22/h3-8,17-19H,2,9-16H2,1H3,(H,36,40)(H,37,41)

Standard InChI Key:  OEZOMMSDHODKOJ-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: 606.63

Molecular Weight (Monoisotopic): 606.2402

AlogP: 4.57

#Rotatable Bonds: 11

Polar Surface Area: 119.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: 6.93

CX LogP: 4.59

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.58

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