1-Methoxymethyl-4-(1-methyl-8-oxo-1,3,4,8-tetrahydro-pyrrolo[4,3,2-de]quinolin-7-ylamino)-1H-pyrrole-2-carboxylic acid ethyl ester

ID: ALA305485

Chembl Id: CHEMBL305485

PubChem CID: 10407527

Max Phase: Preclinical

Molecular Formula: C20H22N4O4

Molecular Weight: 382.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cn1COC

Standard InChI:  InChI=1S/C20H22N4O4/c1-4-28-20(26)16-7-13(10-24(16)11-27-3)22-15-8-14-17-12(5-6-21-14)9-23(2)18(17)19(15)25/h7-10,22H,4-6,11H2,1-3H3

Standard InChI Key:  IQXZBTLBWMEOGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA305485

   Ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate

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: 382.42

Molecular Weight (Monoisotopic): 382.1641

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 86.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: 6.52

CX LogP: 1.56

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: 0.57

References

1. Zhao R, Oreski B, William Lown J.  (1996)  Synthesis and biological evaluation of hybrid molecules containing the pyrroloquinoline nucleus and DNA-minor groove binders,  6  (18): [10.1016/0960-894X(96)00395-2]

Source

Source(1):

• Scientific Literature