Acetic acid 3-(2-methoxy-ethyl)-5-methyl-3H-3,4,5a,10-tetraazacyclopenta[a]fluoren-1-yl ester

ID: ALA4473939

Chembl Id: CHEMBL4473939

PubChem CID: 4886898

Max Phase: Preclinical

Molecular Formula: C18H18N4O3

Molecular Weight: 338.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCn1cc(OC(C)=O)c2c1nc(C)n1c3ccccc3nc21

Standard InChI:  InChI=1S/C18H18N4O3/c1-11-19-17-16(15(25-12(2)23)10-21(17)8-9-24-3)18-20-13-6-4-5-7-14(13)22(11)18/h4-7,10H,8-9H2,1-3H3

Standard InChI Key:  XBIZTQOSVURFEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473939

   [5-(2-Methoxyethyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 338.37

Molecular Weight (Monoisotopic): 338.1379

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 70.65

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.16

References

1. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W..  (2019)  In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment.,  10  (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264]

Source

Source(1):

• Scientific Literature