ID: ALA4556574

Max Phase: Preclinical

Molecular Formula: C27H38O7S2

Molecular Weight: 538.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCSC1=C(SCCCCCC)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@H]3O

Standard InChI:  InChI=1S/C27H38O7S2/c1-4-6-8-10-12-35-24-21(30)17-18(22(31)25(24)36-13-11-9-7-5-2)20(29)16-15(19(17)28)14-27(3,34)26(33)23(16)32/h23,26,28-29,32-34H,4-14H2,1-3H3/t23-,26+,27-/m0/s1

Standard InChI Key:  QIEDQASBNMJKOA-RNJDCESWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.73

Molecular Weight (Monoisotopic): 538.2059

AlogP: 5.02

#Rotatable Bonds: 12

Polar Surface Area: 135.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.49

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: 1.11

References

1. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V..  (2019)  All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment.,  166  [PMID:30684866] [10.1016/j.ejmech.2019.01.028]

2. Hou XM, Wang CY, Gerwick WH, Shao CL..  (2019)  Marine natural products as potential anti-tubercular agents.,  165  [PMID:30685527] [10.1016/j.ejmech.2019.01.026]

Source

Source(1):

• Scientific Literature