ID: ALA4081552

Max Phase: Preclinical

Molecular Formula: C19H22NO3PS

Molecular Weight: 375.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(CCCCCCN=C=S)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C19H22NO3PS/c21-24(22-18-11-5-3-6-12-18,23-19-13-7-4-8-14-19)16-10-2-1-9-15-20-17-25/h3-8,11-14H,1-2,9-10,15-16H2

Standard InChI Key:  OCUJBYGJQMBQHY-UHFFFAOYSA-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: 375.43

Molecular Weight (Monoisotopic): 375.1058

AlogP: 6.00

#Rotatable Bonds: 11

Polar Surface Area: 47.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.73

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: 0.19

References

1. Psurski M, Janczewski Ł, Świtalska M, Gajda A, Goszczyński TM, Oleksyszyn J, Wietrzyk J, Gajda T..  (2017)  Novel phosphonate analogs of sulforaphane: Synthesis, in vitro and in vivo anticancer activity.,  132  [PMID:28342398] [10.1016/j.ejmech.2017.03.028]

Source

Source(1):

• Scientific Literature