ID: ALA503252

Max Phase: Preclinical

Molecular Formula: C31H27N5O10

Molecular Weight: 629.58

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)N1NCc1ccc[nH]1

Standard InChI:  InChI=1S/C31H27N5O10/c37-11-19-26(40)27(41)28(42)31(45-19)46-36-18-9-14(39)4-6-16(18)21-23-22(29(43)35(30(23)44)33-10-12-2-1-7-32-12)20-15-5-3-13(38)8-17(15)34-24(20)25(21)36/h1-9,19,26-28,31-34,37-42H,10-11H2/t19-,26-,27+,28-,31+/m1/s1

Standard InChI Key:  XOMZJOAPLVTCQA-ZYOMLLCTSA-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: 629.58

Molecular Weight (Monoisotopic): 629.1758

AlogP: 0.70

#Rotatable Bonds: 6

Polar Surface Area: 225.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.75

CX Basic pKa: 2.72

CX LogP: 0.26

CX LogD: 0.25

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 0.76

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