ID: ALA3526822

Max Phase: Preclinical

Molecular Formula: C19H26N4O7S

Molecular Weight: 454.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCC(=O)N[C@@H](CSC(=O)NCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C19H26N4O7S/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

Standard InChI Key:  QHWHFUJECZNPGN-KBPBESRZSA-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

Properties

Molecular Weight: 454.51

Molecular Weight (Monoisotopic): 454.1522

AlogP: -0.45

#Rotatable Bonds: 13

Polar Surface Area: 187.92

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.75

CX Basic pKa: 9.31

CX LogP: -3.19

CX LogD: -6.44

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: 0.20

References

1. Yoshigae Y, Sridar C, Kent UM, Hollenberg PF..  (2013)  The inactivation of human CYP2E1 by phenethyl isothiocyanate, a naturally occurring chemopreventive agent, and its oxidative bioactivation.,  41  (4): [PMID:23371965] [10.1124/dmd.112.050609]

Source

Source(1):

• Scientific Literature