ID: ALA3085270

Max Phase: Preclinical

Molecular Formula: C30H34O12

Molecular Weight: 586.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C

Standard InChI:  InChI=1S/C30H34O12/c1-12-18(34-3)5-14(6-19(12)35-4)23-15-7-20-21(39-11-38-20)8-16(15)27(17-9-37-29(33)24(17)23)42-30-26(32)25(31)28-22(41-30)10-36-13(2)40-28/h5-8,13,17,22-28,30-32H,9-11H2,1-4H3/t13-,17+,22-,23-,24+,25-,26-,27-,28-,30+/m1/s1

Standard InChI Key:  UJYQSRVPFQQYFI-CBEKOONPSA-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: 586.59

Molecular Weight (Monoisotopic): 586.2050

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 140.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.49

Np Likeness Score: 1.78

References

1. Saulnier MG, LeBoulleuc KL, Long BH, Vyas DM, Crosswell AR, Doyle TW.  (1992)  Synthesis of biological evaluation of 4-deshydroxy-4-methyl etoposide and teniposide analogs,  2  (10): [10.1016/S0960-894X(00)80216-4]

Source

Source(1):

• Scientific Literature