ID: ALA299496

Max Phase: Preclinical

Molecular Formula: C33H33N3O5S2

Molecular Weight: 615.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O

Standard InChI:  InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1

Standard InChI Key:  SCMLRESZJCKCTC-SVQPHZEZSA-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: 615.78

Molecular Weight (Monoisotopic): 615.1862

AlogP: 6.16

#Rotatable Bonds: 7

Polar Surface Area: 94.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.71

CX Basic pKa:

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 0.58

References

1. Kaneko M, Saito Y, Saito H, Matsumoto T, Matsuda Y, Vaught JL, Dionne CA, Angeles TS, Glicksman MA, Neff NT, Rotella DP, Kauer JC, Mallamo JP, Hudkins RL, Murakata C..  (1997)  Neurotrophic 3,9-bis[(alkylthio)methyl]-and-bis(alkoxymethyl)-K-252a derivatives.,  40  (12): [PMID:9191963] [10.1021/jm970031d]

2. Maruta H, Ahn MR..  (2017)  From bench (laboratory) to bed (hospital/home): How to explore effective natural and synthetic PAK1-blockers/longevity-promoters for cancer therapy.,  142  [PMID:28814374] [10.1016/j.ejmech.2017.07.043]

Source

Source(1):

• Scientific Literature