ID: ALA5199683

Max Phase: Preclinical

Molecular Formula: C30H38N4O9S

Molecular Weight: 630.72

Representations

Canonical SMILES:  COc1cc([C@H](CC=C(C)C)OC(=O)COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(OC)c2c1/C(=N/O)C=C/C2=N\O

Standard InChI:  InChI=1S/C30H38N4O9S/c1-16(2)9-12-21(17-13-22(40-3)26-18(33-38)10-11-19(34-39)27(26)29(17)41-4)43-25(36)14-42-24(35)8-6-5-7-23-28-20(15-44-23)31-30(37)32-28/h9-11,13,20-21,23,28,38-39H,5-8,12,14-15H2,1-4H3,(H2,31,32,37)/b33-18+,34-19+/t20-,21-,23-,28-/m0/s1

Standard InChI Key:  SZODPAYCPYRTHS-WKIFISGFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 630.72

Molecular Weight (Monoisotopic): 630.2359

AlogP: 3.84

#Rotatable Bonds: 13

Polar Surface Area: 177.37

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.00

CX Basic pKa:

CX LogP: 2.75

CX LogD: 0.49

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: 0.50

References

1. Valipour M..  (2022)  Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action.,  235  [PMID:35367708] [10.1016/j.ejmech.2022.114314]

Source

Source(1):

• Scientific Literature