ID: ALA103145

Max Phase: Preclinical

Molecular Formula: C22H21N3O4

Molecular Weight: 391.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(CN)c1c2C

Standard InChI:  InChI=1S/C22H21N3O4/c1-3-22(28)15-7-17-19-13(9-25(17)20(26)14(15)10-29-21(22)27)11(2)18-12(8-23)5-4-6-16(18)24-19/h4-7,28H,3,8-10,23H2,1-2H3

Standard InChI Key:  YIJJSXNQWYZEGQ-UHFFFAOYSA-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: 391.43

Molecular Weight (Monoisotopic): 391.1532

AlogP: 1.85

#Rotatable Bonds: 2

Polar Surface Area: 107.44

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 9.44

CX LogP: 0.86

CX LogD: -1.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: 0.81

References

1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Matsumoto K, Kawato Y, Yasuoka M, Sato K, Tagawa H..  (1994)  Antitumor agents. 7. Synthesis and antitumor activity of novel hexacyclic camptothecin analogues.,  37  (19): [PMID:7932525] [10.1021/jm00045a007]

Source

Source(1):

• Scientific Literature