ID: ALA4876715

Max Phase: Preclinical

Molecular Formula: C26H36O5

Molecular Weight: 428.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO[C@@H]1C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1

Standard InChI:  InChI=1S/C26H36O5/c1-4-30-18-9-11-24(2)17(13-18)6-7-20-23(24)21(27)14-25(3)19(10-12-26(20,25)29)16-5-8-22(28)31-15-16/h5,8,13,15,18-21,23,27,29H,4,6-7,9-12,14H2,1-3H3/t18-,19+,20+,21-,23+,24-,25+,26-/m0/s1

Standard InChI Key:  GYKOGJCBCIYKLE-HWIZLRLPSA-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: 428.57

Molecular Weight (Monoisotopic): 428.2563

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: 2.71

References

1. Langat L, Langat MK, Wetschnig W, Knirsch W, Mulholland DA..  (2021)  Antiproliferative Bufadienolides from the Bulbs of Drimia altissima.,  84  (3.0): [PMID:33478223] [10.1021/acs.jnatprod.0c01079]

Source

Source(1):

• Scientific Literature