ID: ALA206309

Max Phase: Preclinical

Molecular Formula: C24H34O4

Molecular Weight: 386.53

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/CCC)OC1=O

Standard InChI:  InChI=1S/C24H34O4/c1-5-6-7-18-14-17(22(27)28-18)9-10-19-16(2)8-11-20-23(19,3)13-12-21(26)24(20,4)15-25/h7,9-10,14,19-21,25-26H,2,5-6,8,11-13,15H2,1,3-4H3/b10-9+,18-7-/t19-,20+,21-,23+,24+/m1/s1

Standard InChI Key:  KVBBPCNOYXBXDZ-GIMZINDFSA-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: 386.53

Molecular Weight (Monoisotopic): 386.2457

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 3.42

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