ID: ALA5174059

Max Phase: Preclinical

Molecular Formula: C34H23F3N6O6S

Molecular Weight: 700.65

Representations

Canonical SMILES:  COc1cc(CN(c2ccc(F)c(C#Cc3cnc4[nH]nc(-c5ccc(F)cc5)c4c3)c2F)S(=O)(=O)c2cccnc2)c([N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C34H23F3N6O6S/c1-48-30-15-22(29(43(44)45)16-31(30)49-2)19-42(50(46,47)24-4-3-13-38-18-24)28-12-11-27(36)25(32(28)37)10-5-20-14-26-33(40-41-34(26)39-17-20)21-6-8-23(35)9-7-21/h3-4,6-9,11-18H,19H2,1-2H3,(H,39,40,41)

Standard InChI Key:  BSBMWIPNLRRUIR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 700.65

Molecular Weight (Monoisotopic): 700.1352

AlogP: 6.16

#Rotatable Bonds: 9

Polar Surface Area: 153.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.31

CX Basic pKa: 1.91

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -1.60

References

1. Chen Z, Ke R, Song Z, Zhou Y, Ren X, Huang W, Wang Z, Ding K..  (2022)  A novel photocaged B-Raf^V600E inhibitor toward precise melanoma treatment.,  64  [PMID:35307569] [10.1016/j.bmcl.2022.128683]

Source

Source(1):

• Scientific Literature