[14C]-(R)-1-(4-(4-fluoro-2-(hydroxymethyl)-1H-indol-5-yloxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-yloxy)propan-2-ol

ID: ALA3542356

Chembl Id: CHEMBL3542356

PubChem CID: 118753475

Max Phase: Preclinical

Molecular Formula: C19H19FN4O4

Molecular Weight: 386.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(OC[C@@H](C)O)cn2n[14cH]nc(Oc3ccc4[nH]c(CO)cc4c3F)c12

Standard InChI:  InChI=1S/C19H19FN4O4/c1-10(26)8-27-16-6-24-18(11(16)2)19(21-9-22-24)28-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25-26H,7-8H2,1-2H3/t10-/m1/s1/i9+2

Standard InChI Key:  NRYXTTFKQXSWLA-MBDBZQQCSA-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

Calculated Properties

Molecular Weight: 386.38

Molecular Weight (Monoisotopic): 386.1390

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 104.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.48

References

1. Gong J, Gan J, Iyer RA..  (2012)  Identification of the oxidative and conjugative enzymes involved in the biotransformation of brivanib.,  40  (1): [PMID:21989950] [10.1124/dmd.111.042457]

Source

Source(1):

• Scientific Literature