ID: ALA4214946

Max Phase: Preclinical

Molecular Formula: C34H38N4O8

Molecular Weight: 630.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)/C2=N/OCc1cn(-c2cc(C)cc(C)c2)nn1

Standard InChI:  InChI=1S/C34H38N4O8/c1-18-9-19(2)11-23(10-18)38-15-22(35-37-38)16-46-36-33-24-14-25(40-5)29(41-6)32(43-8)28(24)27-21(12-20(3)34(33,4)39)13-26-30(31(27)42-7)45-17-44-26/h9-11,13-15,20,39H,12,16-17H2,1-8H3/b36-33+/t20-,34+/m0/s1

Standard InChI Key:  HXUCHENWILZKCC-IPGBAOGUSA-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: 630.70

Molecular Weight (Monoisotopic): 630.2690

AlogP: 5.18

#Rotatable Bonds: 8

Polar Surface Area: 127.91

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.47

CX Basic pKa: 2.41

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: 0.38

References

1. Poornima B, Siva B, Venkanna A, Shankaraiah G, Jain N, Yadav DK, Misra S, Babu KS..  (2017)  Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies.,  139  [PMID:28818768] [10.1016/j.ejmech.2017.07.076]

Source

Source(1):

• Scientific Literature