ID: ALA207762

Max Phase: Preclinical

Molecular Formula: C27H33FO5

Molecular Weight: 456.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@@H]2[C@]3(C)COC(c4ccc(F)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O

Standard InChI:  InChI=1S/C27H33FO5/c1-16-4-11-22-26(2,20(16)10-9-19-21(29)14-31-24(19)30)13-12-23-27(22,3)15-32-25(33-23)17-5-7-18(28)8-6-17/h5-9,20-23,25,29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21-,22+,23-,25?,26+,27+/m1/s1

Standard InChI Key:  UEMBUJBNQFFMJA-AVQIQYFCSA-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: 456.55

Molecular Weight (Monoisotopic): 456.2312

AlogP: 4.86

#Rotatable Bonds: 3

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 2.32

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