N-((dimethylamino)methylene)-4-phenyl-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-9-carboxamide

ID: ALA3099740

Chembl Id: CHEMBL3099740

Cas Number: 139157-00-9

PubChem CID: 3071847

Max Phase: Preclinical

Molecular Formula: C19H19N5O

Molecular Weight: 333.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/C(=O)c1c2n(c3c(-c4ccccc4)ncnc13)CCC2

Standard InChI:  InChI=1S/C19H19N5O/c1-23(2)12-22-19(25)15-14-9-6-10-24(14)18-16(20-11-21-17(15)18)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3/b22-12+

Standard InChI Key:  LEJAHCBNVIYDIG-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA3099740

   6H-Pyrimido(4,5-b)pyrrolizine-9-carboxamide, 7,8-dihydro-N-((dimethylamino)methylene)-4-phenyl-

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: 333.40

Molecular Weight (Monoisotopic): 333.1590

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 63.38

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.71

CX LogP: 1.99

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.95

References

1. Belal A, El-Gendy Bel-D..  (2014)  Pyrrolizines: Promising scaffolds for anticancer drugs.,  22  (1): [PMID:24331756] [10.1016/j.bmc.2013.11.040]

Source

Source(1):

• Scientific Literature