ID: ALA4247400

Max Phase: Preclinical

Molecular Formula: C32H45N5O8

Molecular Weight: 627.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

Standard InChI:  InChI=1S/C32H45N5O8/c1-41-25-12-19(13-26(42-2)31(25)39)28-20-14-23-24(45-18-44-23)15-21(20)30(22-17-43-32(40)29(22)28)37-27(38)16-36-11-5-10-35-9-4-8-34-7-3-6-33/h12-15,22,28-30,34-36,39H,3-11,16-18,33H2,1-2H3,(H,37,38)/t22-,28+,29-,30+/m0/s1

Standard InChI Key:  KZASBEFUPQBECK-GEYQZXRLSA-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: 627.74

Molecular Weight (Monoisotopic): 627.3268

AlogP: 1.13

#Rotatable Bonds: 17

Polar Surface Area: 174.66

Molecular Species: BASE

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.31

CX Basic pKa: 10.36

CX LogP: -1.72

CX LogD: -5.65

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 0.81

References

1. Oviatt AA, Kuriappan JA, Minniti E, Vann KR, Onuorah P, Minarini A, De Vivo M, Osheroff N..  (2018)  Polyamine-containing etoposide derivatives as poisons of human type II topoisomerases: Differential effects on topoisomerase IIα and IIβ.,  28  (17): [PMID:30006062] [10.1016/j.bmcl.2018.07.010]

Source

Source(1):

• Scientific Literature