ID: ALA207119

Max Phase: Preclinical

Molecular Formula: C30H42O4

Molecular Weight: 466.66

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(/C)CCC=C(C)C)OC1=O

Standard InChI:  InChI=1S/C30H42O4/c1-20(2)8-7-9-21(3)10-13-24-18-23(28(33)34-24)12-14-25-22(4)11-15-26-29(25,5)17-16-27(32)30(26,6)19-31/h8,10,12-14,18,25-27,31-32H,4,7,9,11,15-17,19H2,1-3,5-6H3/b14-12+,21-10-,24-13-/t25-,26+,27-,29+,30+/m1/s1

Standard InChI Key:  DSCCDPDXGZTKSD-NHOPXGFZSA-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: 466.66

Molecular Weight (Monoisotopic): 466.3083

AlogP: 6.34

#Rotatable Bonds: 7

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: 5.41

CX LogD: 5.41

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 3.17

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