ID: ALA4473066

Max Phase: Preclinical

Molecular Formula: C34H40O9

Molecular Weight: 592.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C)C(=O)C(C(C)(C)CC(=O)O[C@@H]2[C@@]3(C(C)C)O[C@H]3[C@@H]3O[C@]34[C@]23O[C@H]3C[C@H]2C3=C(CC[C@@]24C)C(=O)OC3)=C(C)C1=O

Standard InChI:  InChI=1S/C34H40O9/c1-14(2)32-26(42-32)27-34(43-27)31(8)10-9-18-19(13-39-28(18)38)20(31)11-21-33(34,41-21)29(32)40-22(35)12-30(6,7)23-17(5)24(36)15(3)16(4)25(23)37/h14,20-21,26-27,29H,9-13H2,1-8H3/t20-,21-,26-,27-,29+,31-,32-,33+,34+/m0/s1

Standard InChI Key:  PVNCNGXGXYJAFK-UHCLYVPCSA-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: 592.69

Molecular Weight (Monoisotopic): 592.2672

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 124.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.19

References

1. Liu M, Song W, Du X, Su J, Dong K, Chen Y, Peng Z..  (2018)  NQO1-Selective Activated Prodrug of Triptolide: Synthesis and Antihepatocellular Carcinoma Activity Evaluation.,  9  (12): [PMID:30613335] [10.1021/acsmedchemlett.8b00404]

Source

Source(1):

• Scientific Literature