ID: ALA4202768

Max Phase: Preclinical

Molecular Formula: C34H38N4O8

Molecular Weight: 630.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(-n2cc(CO/N=C3\c4cc(OC)c(OC)c(OC)c4-c4c(cc5c(c4OC)OCO5)C[C@H](C)[C@@]3(C)O)nn2)cc1

Standard InChI:  InChI=1S/C34H38N4O8/c1-8-20-9-11-23(12-10-20)38-16-22(35-37-38)17-46-36-33-24-15-25(40-4)29(41-5)32(43-7)28(24)27-21(13-19(2)34(33,3)39)14-26-30(31(27)42-6)45-18-44-26/h9-12,14-16,19,39H,8,13,17-18H2,1-7H3/b36-33+/t19-,34+/m0/s1

Standard InChI Key:  WKDUTMVNPOGWQV-JDRGTNSOSA-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: 5.12

#Rotatable Bonds: 9

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: 2.29

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: 0.28

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