ID: ALA4205667

Max Phase: Preclinical

Molecular Formula: C34H38N4O10

Molecular Weight: 662.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(-n2cc(CO/N=C3\c4cc(OC)c(OC)c(OC)c4-c4c(cc5c(c4OC)OCO5)C[C@H](C)[C@@]3(C)O)nn2)c1

Standard InChI:  InChI=1S/C34H38N4O10/c1-18-11-19-12-26-30(47-17-46-26)31(44-7)27(19)28-22(14-25(42-5)29(43-6)32(28)45-8)33(34(18,2)39)36-48-16-20-15-38(37-35-20)23-13-21(40-3)9-10-24(23)41-4/h9-10,12-15,18,39H,11,16-17H2,1-8H3/b36-33+/t18-,34+/m0/s1

Standard InChI Key:  BKAJKGNFHXAIKI-FDURLNIVSA-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: 662.70

Molecular Weight (Monoisotopic): 662.2588

AlogP: 4.58

#Rotatable Bonds: 10

Polar Surface Area: 146.37

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 2.16

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

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