ID: ALA216269

Max Phase: Preclinical

Molecular Formula: C21H31N5O2

Molecular Weight: 385.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21

Standard InChI:  InChI=1S/C21H31N5O2/c1-4-11-25-17-15(16-22-14(13(2)3)12-26(16)19(25)27)23-18(24-17)20-5-8-21(28,9-6-20)10-7-20/h13-14,28H,4-12H2,1-3H3,(H,23,24)/t14-,20?,21?/m0/s1

Standard InChI Key:  WREHUVWNPSWCPW-YJPTXTSQSA-N

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

Properties

Molecular Weight: 385.51

Molecular Weight (Monoisotopic): 385.2478

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 84.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.29

CX Basic pKa: 5.02

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: 0.04

References

1. Vu CB, Kiesman WF, Conlon PR, Lin KC, Tam M, Petter RC, Smits G, Lutterodt F, Jin X, Chen L, Zhang J..  (2006)  Tricyclic imidazoline derivatives as potent and selective adenosine A1 receptor antagonists.,  49  (24): [PMID:17125265] [10.1021/jm060539t]

Source

Source(1):

• Scientific Literature