ID: ALA2424732

Max Phase: Preclinical

Molecular Formula: C30H38O4S2

Molecular Weight: 526.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCC(C(C)(C)SC2=C(SC(C)(C)C3CCC(C)CC3=O)C(=O)c3ccccc3C2=O)C(=O)C1

Standard InChI:  InChI=1S/C30H38O4S2/c1-17-11-13-21(23(31)15-17)29(3,4)35-27-25(33)19-9-7-8-10-20(19)26(34)28(27)36-30(5,6)22-14-12-18(2)16-24(22)32/h7-10,17-18,21-22H,11-16H2,1-6H3

Standard InChI Key:  UBMCTVIJIPOPHM-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: 526.76

Molecular Weight (Monoisotopic): 526.2212

AlogP: 7.31

#Rotatable Bonds: 6

Polar Surface Area: 68.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.22

References

1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V.  (2013)  Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives,  [10.1007/s00044-013-0806-y]

Source

Source(1):

• Scientific Literature