ID: ALA205155

Max Phase: Preclinical

Molecular Formula: C28H34O6

Molecular Weight: 466.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2/C=C(/C=C/[C@@H]3[C@@]4(CC[C@@H]5[C@](C)(CO)[C@H](O)CC[C@]53C)CO4)C(=O)O2)cc1

Standard InChI:  InChI=1S/C28H34O6/c1-26-12-11-24(30)27(2,16-29)22(26)10-13-28(17-33-28)23(26)9-6-19-15-21(34-25(19)31)14-18-4-7-20(32-3)8-5-18/h4-9,14-15,22-24,29-30H,10-13,16-17H2,1-3H3/b9-6+,21-14-/t22-,23-,24+,26+,27-,28+/m0/s1

Standard InChI Key:  YVYVLKSLTFAVKZ-UBNIYKDLSA-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: 466.57

Molecular Weight (Monoisotopic): 466.2355

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 88.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: 2.29

References

1. Dai GF, Xu HW, Wang JF, Liu FW, Liu HM..  (2006)  Studies on the novel alpha-glucosidase inhibitory activity and structure-activity relationships for andrographolide analogues.,  16  (10): [PMID:16504503] [10.1016/j.bmcl.2006.02.011]

Source

Source(1):

• Scientific Literature