ID: ALA447826

Max Phase: Preclinical

Molecular Formula: C36H29N5O10

Molecular Weight: 691.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C36H29N5O10/c42-14-24-31(45)32(46)33(47)36(50-24)51-41-23-12-18(44)8-10-20(23)26-28-27(25-19-9-7-17(43)11-22(19)39-29(25)30(26)41)34(48)40(35(28)49)37-13-16-6-5-15-3-1-2-4-21(15)38-16/h1-12,24,31-33,36-37,39,42-47H,13-14H2/t24-,31-,32+,33-,36+/m1/s1

Standard InChI Key:  ZQOMALLUXLTLER-PFELOJGESA-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: 691.65

Molecular Weight (Monoisotopic): 691.1914

AlogP: 1.92

#Rotatable Bonds: 6

Polar Surface Area: 222.86

Molecular Species: NEUTRAL

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.75

CX Basic pKa: 3.51

CX LogP: 1.50

CX LogD: 1.48

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: 0.55

References

1. Sunami S, Nishimura T, Nishimura I, Ito S, Arakawa H, Ohkubo M..  (2009)  Synthesis and biological activities of topoisomerase I inhibitors, 6-arylmethylamino analogues of edotecarin.,  52  (10): [PMID:19397324] [10.1021/jm801641t]

Source

Source(1):

• Scientific Literature