ID: ALA4206174

Max Phase: Preclinical

Molecular Formula: C33H33N5O8

Molecular Weight: 627.65

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(-c2ccccc2C#N)nn1

Standard InChI:  InChI=1S/C33H33N5O8/c1-18-11-20-12-25-29(45-17-44-25)30(42-5)26(20)27-22(13-24(40-3)28(41-4)31(27)43-6)32(33(18,2)39)36-46-16-21-15-38(37-35-21)23-10-8-7-9-19(23)14-34/h7-10,12-13,15,18,39H,11,16-17H2,1-6H3/b36-32+/t18-,33+/m0/s1

Standard InChI Key:  OPPTZRZOHJXJJT-XDBCVPNRSA-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: 627.65

Molecular Weight (Monoisotopic): 627.2329

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 151.70

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 2.13

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: 0.25

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