ID: ALA463738

Max Phase: Preclinical

Molecular Formula: C34H27N5O10

Molecular Weight: 665.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1

Standard InChI:  InChI=1S/C34H27N5O10/c35-11-14-1-3-15(4-2-14)12-36-38-32(46)25-23-18-7-5-16(41)9-20(18)37-27(23)28-24(26(25)33(38)47)19-8-6-17(42)10-21(19)39(28)49-34-31(45)30(44)29(43)22(13-40)48-34/h1-10,22,29-31,34,36-37,40-45H,12-13H2/t22-,29-,30+,31-,34+/m1/s1

Standard InChI Key:  XMXWXFBCRWKXLQ-IWCRPMNOSA-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: 665.62

Molecular Weight (Monoisotopic): 665.1758

AlogP: 1.24

#Rotatable Bonds: 6

Polar Surface Area: 233.76

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: 2.69

CX LogP: 1.12

CX LogD: 1.10

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 0.49

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