ID: ALA75025

Max Phase: Preclinical

Molecular Formula: C23H20N2O5

Molecular Weight: 404.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCC3

Standard InChI:  InChI=1S/C23H20N2O5/c1-2-23(29)15-8-17-20-13(9-25(17)21(27)14(15)10-30-22(23)28)11-4-3-5-12-18(26)7-6-16(24-20)19(11)12/h6-8,26,29H,2-5,9-10H2,1H3/t23-/m0/s1

Standard InChI Key:  QZFSSEOJIACIRT-QHCPKHFHSA-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: 404.42

Molecular Weight (Monoisotopic): 404.1372

AlogP: 2.27

#Rotatable Bonds: 1

Polar Surface Area: 101.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa: 4.41

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: 0.97

References

1. Sugimori M, Ejima A, Ohsuki S, Uoto K, Mitsui I, Kawato Y, Hirota Y, Sato K, Terasawa H..  (1998)  Synthesis and antitumor activity of ring A- and F-modified hexacyclic camptothecin analogues.,  41  (13): [PMID:9632364] [10.1021/jm970765q]

2. 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