ID: ALA205812

Max Phase: Preclinical

Molecular Formula: C23H32O4

Molecular Weight: 372.51

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=CC(=C(C)C)OC1=O

Standard InChI:  InChI=1S/C23H32O4/c1-14(2)18-12-16(21(26)27-18)7-8-17-15(3)6-9-19-22(17,4)11-10-20(25)23(19,5)13-24/h7-8,12,17,19-20,24-25H,3,6,9-11,13H2,1-2,4-5H3/b8-7+/t17-,19+,20-,22+,23+/m1/s1

Standard InChI Key:  NOBUCQWGEOIPGK-ZCDHJCLFSA-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: 372.51

Molecular Weight (Monoisotopic): 372.2301

AlogP: 4.06

#Rotatable Bonds: 3

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: 3.23

CX LogD: 3.23

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 3.26

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]

2. Xu HW, Dai GF, Liu GZ, Wang JF, Liu HM..  (2007)  Synthesis of andrographolide derivatives: a new family of alpha-glucosidase inhibitors.,  15  (12): [PMID:17428667] [10.1016/j.bmc.2007.03.063]

Source

Source(1):

• Scientific Literature