1-(3-{[5-(Isopropylamino)-2,2-dimethyl-1,2,3,4-tetrahydro-pyrimido[4',5':4,5]furo[2,3-c]isoquinolin-8-yl]amino}propyl)pyrrolidin-2-one

ID: ALA1830646

Chembl Id: CHEMBL1830646

PubChem CID: 16067906

Max Phase: Preclinical

Molecular Formula: C25H34N6O2

Molecular Weight: 450.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2

Standard InChI:  InChI=1S/C25H34N6O2/c1-15(2)29-22-16-8-9-25(3,4)13-17(16)19-20-21(33-24(19)30-22)23(28-14-27-20)26-10-6-12-31-11-5-7-18(31)32/h14-15H,5-13H2,1-4H3,(H,29,30)(H,26,27,28)

Standard InChI Key:  ZZIYTDPDYPNEHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1830646

   1-[3-[[4,4-Dimethyl-8-(propan-2-ylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]amino]propyl]pyrrolidin-2-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: 450.59

Molecular Weight (Monoisotopic): 450.2743

AlogP: 4.53

#Rotatable Bonds: 7

Polar Surface Area: 96.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.49

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.71

References

1. Taltavull J, Serrat J, Gràcia J, Gavaldà A, Córdoba M, Calama E, Montero JL, Andrés M, Miralpeix M, Vilella D, Hernández B, Beleta J, Ryder H, Pagès L..  (2011)  Synthesis and biological activity of pyrido[3',2':4,5]furo[3,2-d]pyrimidine derivatives as novel and potent phosphodiesterase type 4 inhibitors.,  46  (10): [PMID:21871695] [10.1016/j.ejmech.2011.07.054]

Source

Source(1):

• Scientific Literature