ID: ALA5197548

Max Phase: Preclinical

Molecular Formula: C20H24F6N6O6

Molecular Weight: 330.39

Representations

Canonical SMILES:  Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H22N6O2.2C2HF3O2/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23);2*(H,6,7)

Standard InChI Key:  CHVSQMVJWYLHBP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.39

Molecular Weight (Monoisotopic): 330.1804

AlogP: 1.31

#Rotatable Bonds: 6

Polar Surface Area: 131.56

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 9.56

CX LogP: 0.34

CX LogD: -1.41

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.36

Np Likeness Score: -0.53

References

1. Tropmann K, Bresinsky M, Forster L, Mönnich D, Buschauer A, Wittmann HJ, Hübner H, Gmeiner P, Pockes S, Strasser A..  (2021)  Abolishing Dopamine D_2long/D₃ Receptor Affinity of Subtype-Selective Carbamoylguanidine-Type Histamine H₂ Receptor Agonists.,  64  (12.0): [PMID:34110814] [10.1021/acs.jmedchem.1c00692]

Source

Source(1):

• Scientific Literature