1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(hexyl)urea Dihydrotrifluoroacetate

ID: ALA5200771

Chembl Id: CHEMBL5200771

PubChem CID: 168290814

Max Phase: Preclinical

Molecular Formula: C17H27F6N7O5S

Molecular Weight: 327.46

Names and Identifiers

Canonical SMILES:  CCCCCCNC(=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/C13H25N7OS.2C2HF3O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10;2*3-2(4,5)1(6)7/h2-9H2,1H3,(H2,15,20)(H4,14,16,17,18,21);2*(H,6,7)

Standard InChI Key:  XATIGWXDOZQAKL-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

Calculated Properties

Molecular Weight: 327.46

Molecular Weight (Monoisotopic): 327.1841

AlogP: 1.25

#Rotatable Bonds: 9

Polar Surface Area: 131.31

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa: 9.48

CX LogP: 0.63

CX LogD: -1.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: -1.08

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