[3,4-Difluoro-2-(([14C]-labelled phenyl)2-fluoro-4-iodo-phenylamino)-phenyl]-((S)-3-hydroxy-3-piperidin-2-yl-azetidin-1-yl)-methanone

ID: ALA3526209

Chembl Id: CHEMBL3526209

PubChem CID: 118752992

Max Phase: Preclinical

Molecular Formula: C21H21F3IN3O2

Molecular Weight: 531.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)c(F)c1N[14c]1[14cH][14cH][14c](I)[14cH][14c]1F)N1CC(O)([C@@H]2CCCCN2)C1

Standard InChI:  InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1/i4+2,7+2,9+2,12+2,15+2,16+2

Standard InChI Key:  BSMCAPRUBJMWDF-NZZZTBTLSA-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: 531.32

Molecular Weight (Monoisotopic): 531.0631

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.37

CX Basic pKa: 9.76

CX LogP: 5.04

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.86

References

1. Choo EF, Belvin M, Boggs J, Deng Y, Hoeflich KP, Ly J, Merchant M, Orr C, Plise E, Robarge K, Martini JF, Kassees R, Aoyama RG, Ramaiya A, Johnston SH..  (2012)  Preclinical disposition of GDC-0973 and prospective and retrospective analysis of human dose and efficacy predictions.,  40  (5): [PMID:22315332] [10.1124/dmd.111.043778]

Source

Source(1):

• Scientific Literature