ID: ALA2441248

Max Phase: Preclinical

Molecular Formula: C27H31BrO4

Molecular Weight: 499.45

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/c2ccc(Br)cc2)OC1=O

Standard InChI:  InChI=1S/C27H31BrO4/c1-17-4-11-23-26(2,13-12-24(30)27(23,3)16-29)22(17)10-7-19-15-21(32-25(19)31)14-18-5-8-20(28)9-6-18/h5-10,14-15,22-24,29-30H,1,4,11-13,16H2,2-3H3/b10-7+,21-14-/t22-,23+,24-,26+,27+/m1/s1

Standard InChI Key:  IGPAEQNHLQBKPV-BJYXGBJASA-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: 499.45

Molecular Weight (Monoisotopic): 498.1406

AlogP: 5.57

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: 2.43

References

1. Wu ZW, Xu HW, Dai GF, Liu MJ, Zhu LP, Wu J, Wang YN, Wu FJ, Zhao D, Gao MF, Nie SS, Han W, Song JH, Liu HM..  (2013)  Improved inhibitory activities against tumor-cell migration and invasion by 15-benzylidene substitution derivatives of andrographolide.,  23  (23): [PMID:24120543] [10.1016/j.bmcl.2013.09.049]

Source

Source(1):

• Scientific Literature