ID: ALA499103

Max Phase: Preclinical

Molecular Formula: C34H30N4O10

Molecular Weight: 654.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  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/C34H30N4O10/c1-14-2-4-15(5-3-14)12-35-37-32(45)25-23-18-8-6-16(40)10-20(18)36-27(23)28-24(26(25)33(37)46)19-9-7-17(41)11-21(19)38(28)48-34-31(44)30(43)29(42)22(13-39)47-34/h2-11,22,29-31,34-36,39-44H,12-13H2,1H3/t22-,29-,30+,31-,34+/m1/s1

Standard InChI Key:  BKTZMKDFILCMTJ-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: 654.63

Molecular Weight (Monoisotopic): 654.1962

AlogP: 1.68

#Rotatable Bonds: 6

Polar Surface Area: 209.97

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.75

CX Basic pKa: 2.92

CX LogP: 1.78

CX LogD: 1.76

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: 0.64

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