ID: ALA209093

Max Phase: Preclinical

Molecular Formula: C29H34O4

Molecular Weight: 446.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/C=C/c2ccccc2)OC1=O

Standard InChI:  InChI=1S/C29H34O4/c1-20-12-15-25-28(2,17-16-26(31)29(25,3)19-30)24(20)14-13-22-18-23(33-27(22)32)11-7-10-21-8-5-4-6-9-21/h4-11,13-14,18,24-26,30-31H,1,12,15-17,19H2,2-3H3/b10-7+,14-13+,23-11-/t24-,25+,26-,28+,29+/m1/s1

Standard InChI Key:  IOHMEHLJSATEEK-XIHHWNBUSA-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: 446.59

Molecular Weight (Monoisotopic): 446.2457

AlogP: 5.37

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: 2.63

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