(R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-6-yloxy)propan-2-yl hydrogen sulfate

ID: ALA3527569

Chembl Id: CHEMBL3527569

Cas Number: 1285403-71-5

PubChem CID: 51352971

Max Phase: Preclinical

Molecular Formula: C19H19FN4O6S

Molecular Weight: 450.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1

Standard InChI:  InChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1

Standard InChI Key:  QPCFTEORHPYSBL-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA3527569

   Brivanib metabolite M25

2. Alternative Forms:

   

   ALA3527569

   ---

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: 450.45

Molecular Weight (Monoisotopic): 450.1009

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 128.04

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.18

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.59

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]

2. Gong J, Gan J, Caceres-Cortes J, Christopher LJ, Arora V, Masson E, Williams D, Pursley J, Allentoff A, Lago M, Tran SB, Iyer RA..  (2011)  Metabolism and disposition of [14C]brivanib alaninate after oral administration to rats, monkeys, and humans.,  39  (5): [PMID:21289073] [10.1124/dmd.110.037341]

Source

Source(1):

• Scientific Literature