ID: ALA5207281

Max Phase: Preclinical

Molecular Formula: C16H25F6N7O5S

Molecular Weight: 313.43

Representations

Canonical SMILES:  CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C12H23N7OS.2C2HF3O2/c1-2-3-4-7-16-12(20)17-10(13)15-8-5-6-9-18-19-11(14)21-9;2*3-2(4,5)1(6)7/h2-8H2,1H3,(H2,14,19)(H4,13,15,16,17,20);2*(H,6,7)

Standard InChI Key:  WPIVDYCRNVUSIY-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: 313.43

Molecular Weight (Monoisotopic): 313.1685

AlogP: 0.86

#Rotatable Bonds: 8

Polar Surface Area: 131.31

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: 9.52

CX LogP: 0.19

CX LogD: -1.55

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.32

Np Likeness Score: -1.18

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