ID: ALA5204599

Max Phase: Preclinical

Molecular Formula: C20H31F6N7O5S

Molecular Weight: 367.52

Representations

Canonical SMILES:  CC(CNC(=O)/N=C(\N)NCCCc1nnc(N)s1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H29N7OS.2C2HF3O2/c1-11(12-6-3-2-4-7-12)10-20-16(24)21-14(17)19-9-5-8-13-22-23-15(18)25-13;2*3-2(4,5)1(6)7/h11-12H,2-10H2,1H3,(H2,18,23)(H4,17,19,20,21,24);2*(H,6,7)

Standard InChI Key:  JEOHHJMBZWYLOK-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: 367.52

Molecular Weight (Monoisotopic): 367.2154

AlogP: 1.88

#Rotatable Bonds: 7

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: 12.78

CX Basic pKa: 9.46

CX LogP: 1.27

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: -0.90

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