ID: ALA50835

Max Phase: Preclinical

Molecular Formula: C25H27N3O4

Molecular Weight: 433.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C

Standard InChI:  InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3

Standard InChI Key:  LNHWXBUNXOXMRL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 433.51

Molecular Weight (Monoisotopic): 433.2002

AlogP: 2.62

#Rotatable Bonds: 5

Polar Surface Area: 93.45

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 10.24

CX LogP: 1.69

CX LogD: -0.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: 0.74

References

1. Jew SS, Kim MG, Kim HJ, Rho EY, Park HG, Kim JK, Han HJ, Lee H..  (1998)  Synthesis and in vitro cytotoxicity of C(20)(RS)-camptothecin analogues modified at both B (or A) and E ring.,  8  (14): [PMID:9873436] [10.1016/s0960-894x(98)00317-5]

2. Jew S, Kim H, Kim MG, Roh E, Cho Y, Kim J, Cha K, Lee K, Han H, Choi J, Lee H.  (1996)  Synthesis and antitumor activity of 7-substituted 20(RS)-camptothecin analogues,  6  (7): [10.1016/0960-894X(96)00131-X]

Source

Source(1):

• Scientific Literature