ID: ALA4545616

Max Phase: Preclinical

Molecular Formula: C28H38O7

Molecular Weight: 486.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23CO)C1

Standard InChI:  InChI=1S/C28H38O7/c1-14-11-23(35-25(33)15(14)2)27(4,34)21-7-5-17-24-16(9-10-28(17,21)13-29)26(3)18(12-20(24)31)19(30)6-8-22(26)32/h6,8,12,16-17,19-21,23-24,29-31,34H,5,7,9-11,13H2,1-4H3/t16-,17-,19-,20-,21+,23+,24+,26+,27+,28+/m0/s1

Standard InChI Key:  YLCDAUGFQABQND-HAGVONBDSA-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: 486.61

Molecular Weight (Monoisotopic): 486.2618

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.56

CX Basic pKa:

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 3.47

References

1. Castro SJ, Casero CN, Padrón JM, Padrón JM, Nicotra VE..  (2019)  Selective Antiproliferative Withanolides from Species in the Genera Eriolarynx and Deprea.,  82  (5): [PMID:31070367] [10.1021/acs.jnatprod.9b00117]

Source

Source(1):

• Scientific Literature