ID: ALA321547

Max Phase: Preclinical

Molecular Formula: C22H18N2O5

Molecular Weight: 390.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2COC3

Standard InChI:  InChI=1S/C22H18N2O5/c1-2-22(27)15-6-17-19-12(7-24(17)20(25)14(15)10-29-21(22)26)13-9-28-8-11-4-3-5-16(23-19)18(11)13/h3-6,27H,2,7-10H2,1H3/t22-/m0/s1

Standard InChI Key:  PTQQJPBFTRCKOF-QFIPXVFZSA-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: 390.40

Molecular Weight (Monoisotopic): 390.1216

AlogP: 2.11

#Rotatable Bonds: 1

Polar Surface Area: 90.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa: 2.59

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 0.82

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