ID: ALA2268830

Max Phase: Preclinical

Molecular Formula: C34H36N2O8S

Molecular Weight: 632.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC

Standard InChI:  InChI=1S/C34H36N2O8S/c1-3-39-33(37)35(23-25-41-27-15-19-31(20-16-27)43-29-11-7-5-8-12-29)45-36(34(38)40-4-2)24-26-42-28-17-21-32(22-18-28)44-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3

Standard InChI Key:  AMHPAWWBEKURBC-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: 632.73

Molecular Weight (Monoisotopic): 632.2192

AlogP: 8.21

#Rotatable Bonds: 16

Polar Surface Area: 96.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.66

CX LogD: 7.66

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.41

References

1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ..  (1996)  Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates.,  32  (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w]

Source

Source(1):

• Scientific Literature