ID: ALA4285034

Max Phase: Preclinical

Molecular Formula: C32H33F2N7O5

Molecular Weight: 633.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C32H33F2N7O5/c1-20-24(28(42)35-11-2-12-40-13-15-45-16-14-40)18-41-27(20)29(36-19-37-41)46-26-8-7-23(17-25(26)34)39-31(44)32(9-10-32)30(43)38-22-5-3-21(33)4-6-22/h3-8,17-19H,2,9-16H2,1H3,(H,35,42)(H,38,43)(H,39,44)

Standard InChI Key:  UEPPBJWMOQEIAS-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: 633.66

Molecular Weight (Monoisotopic): 633.2511

AlogP: 3.92

#Rotatable Bonds: 11

Polar Surface Area: 139.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.10

CX Basic pKa: 6.94

CX LogP: 3.82

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.60

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