ID: ALA379946

Max Phase: Preclinical

Molecular Formula: C23H32O5

Molecular Weight: 388.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=C1C=C(/C=C/[C@@H]2[C@@]3(CC[C@@H]4[C@](C)(CO)[C@H](O)CC[C@]42C)CO3)C(=O)O1

Standard InChI:  InChI=1S/C23H32O5/c1-14(2)16-11-15(20(26)28-16)5-6-18-21(3)9-8-19(25)22(4,12-24)17(21)7-10-23(18)13-27-23/h5-6,11,17-19,24-25H,7-10,12-13H2,1-4H3/b6-5+/t17-,18-,19+,21+,22-,23+/m0/s1

Standard InChI Key:  AKMADDQEKVSZMA-HKZZKKDUSA-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: 388.50

Molecular Weight (Monoisotopic): 388.2250

AlogP: 3.27

#Rotatable Bonds: 3

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: 2.37

CX LogD: 2.37

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 3.07

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