ID: ALA206839

Max Phase: Preclinical

Molecular Formula: C27H42O5

Molecular Weight: 446.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@@H]2[C@]3(C)COC(CCCCCC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O

Standard InChI:  InChI=1S/C27H42O5/c1-5-6-7-8-9-24-31-17-27(4)22-13-10-18(2)20(26(22,3)15-14-23(27)32-24)12-11-19-21(28)16-30-25(19)29/h11,20-24,28H,2,5-10,12-17H2,1,3-4H3/b19-11+/t20-,21-,22+,23-,24?,26+,27+/m1/s1

Standard InChI Key:  DCXFVNBGNQKMPY-YGKPVBKJSA-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: 446.63

Molecular Weight (Monoisotopic): 446.3032

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: 2.81

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