ID: ALA205969

Max Phase: Preclinical

Molecular Formula: C29H34O5

Molecular Weight: 462.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/C3=C/C(=C/C=C/c4ccccc4)OC3=O)[C@]2(C)CC[C@H]1O

Standard InChI:  InChI=1S/C29H34O5/c1-27-15-14-25(31)28(2,18-30)23(27)13-16-29(19-33-29)24(27)12-11-21-17-22(34-26(21)32)10-6-9-20-7-4-3-5-8-20/h3-12,17,23-25,30-31H,13-16,18-19H2,1-2H3/b9-6+,12-11+,22-10-/t23-,24-,25+,27+,28-,29+/m0/s1

Standard InChI Key:  HHKMCAJXRQBLRD-YLNSPZMLSA-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: 462.59

Molecular Weight (Monoisotopic): 462.2406

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 79.29

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: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: 2.49

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