10-(3-Dimethylamino-propoxy)-9,11-dioxa-1,2-diaza-benzo[b]fluoren-8-one

ID: ALA558098

Chembl Id: CHEMBL558098

PubChem CID: 44188453

Max Phase: Preclinical

Molecular Formula: C18H17N3O4

Molecular Weight: 339.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1c2oc(=O)ccc2cc2c1oc1nnccc12

Standard InChI:  InChI=1S/C18H17N3O4/c1-21(2)8-3-9-23-17-15-11(4-5-14(22)24-15)10-13-12-6-7-19-20-18(12)25-16(13)17/h4-7,10H,3,8-9H2,1-2H3

Standard InChI Key:  JIUFOLDYKOZGRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA558098

   2-[3-(Dimethylamino)propoxy]-4,17-dioxa-14,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16),12,14-heptaen-5-one

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

Calculated Properties

Molecular Weight: 339.35

Molecular Weight (Monoisotopic): 339.1219

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 81.60

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 1.05

CX LogD: -0.80

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 0.03

References

1. Dalla Via L, González-Gómez JC, Pérez-Montoto LG, Santana L, Uriarte E, Marciani Magno S, Gia O..  (2009)  A new psoralen derivative with enlarged antiproliferative properties.,  19  (10): [PMID:19359172] [10.1016/j.bmcl.2009.03.073]

Source

Source(1):

• Scientific Literature