ID: ALA4778879

Max Phase: Preclinical

Molecular Formula: C30H30F3NO4S

Molecular Weight: 557.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O

Standard InChI:  InChI=1S/C30H30F3NO4S/c1-28(2,3)38-27(37)34-25(26(35)36)18-39-29(21-14-16-22(17-15-21)30(31,32)33)23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)29/h4-11,14-17,25H,12-13,18H2,1-3H3,(H,34,37)(H,35,36)/t25-/m0/s1

Standard InChI Key:  OYHGBKXEMANJTC-VWLOTQADSA-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: 557.63

Molecular Weight (Monoisotopic): 557.1848

AlogP: 6.81

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 7.64

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.23

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