ID: ALA4758507

Max Phase: Preclinical

Molecular Formula: C32H36F3N3OS

Molecular Weight: 567.72

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)NCCN1CCCCC1

Standard InChI:  InChI=1S/C32H36F3N3OS/c33-32(34,35)26-16-14-25(15-17-26)31(40-22-29(36)30(39)37-18-21-38-19-6-1-7-20-38)27-10-4-2-8-23(27)12-13-24-9-3-5-11-28(24)31/h2-5,8-11,14-17,29H,1,6-7,12-13,18-22,36H2,(H,37,39)

Standard InChI Key:  BWYPJCOCPYJHEK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 567.72

Molecular Weight (Monoisotopic): 567.2531

AlogP: 5.76

#Rotatable Bonds: 8

Polar Surface Area: 58.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 6.43

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -0.60

References

1. Fukai R,Ogo N,Ichida T,Yamane M,Sawada JI,Miyoshi N,Murakami H,Asai A.  (2021)  Design, synthesis, and evaluation of a novel prodrug, a S-trityl--cysteine derivative targeting kinesin spindle protein.,  215  [PMID:33640763] [10.1016/j.ejmech.2021.113288]

Source

Source(1):

• Scientific Literature