ID: ALA108809

Max Phase: Preclinical

Molecular Formula: C31H35N5O6

Molecular Weight: 573.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c2c(nc3ccc(N4CCCC4N4CCCC4OC(N)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

Standard InChI:  InChI=1S/C31H35N5O6/c1-3-18-19-13-17(34-11-5-7-25(34)35-12-6-8-26(35)42-30(32)39)9-10-23(19)33-27-20(18)15-36-24(27)14-22-21(28(36)37)16-41-29(38)31(22,40)4-2/h9-10,13-14,25-26,40H,3-8,11-12,15-16H2,1-2H3,(H2,32,39)/t25?,26?,31-/m0/s1

Standard InChI Key:  LTTNCJQRXVHOGU-TVTFQUIASA-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: 573.65

Molecular Weight (Monoisotopic): 573.2587

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 140.22

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.71

CX Basic pKa: 4.21

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: 0.86

References

1. Josien H, Bom D, Curran DP, Zheng Y, Chou T.  (1997)  7-Silylcamptothecins (silatecans): A new family of camptothecin antitumor agents,  7  (24): [10.1016/S0960-894X(97)10181-0]

Source

Source(1):

• Scientific Literature