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

ID: ALA5180504

Chembl Id: CHEMBL5180504

PubChem CID: 168271877

Max Phase: Preclinical

Molecular Formula: C22H29F6N7O5S

Molecular Weight: 389.53

Names and Identifiers

Canonical SMILES:  Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H27N7OS.2C2HF3O2/c1-12-5-7-14(8-6-12)10-13(2)11-22-18(26)23-16(19)21-9-3-4-15-24-25-17(20)27-15;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11H2,1-2H3,(H2,20,25)(H4,19,21,22,23,26);2*(H,6,7)

Standard InChI Key:  WSLRCNVNYUERND-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: 389.53

Molecular Weight (Monoisotopic): 389.1998

AlogP: 1.85

#Rotatable Bonds: 8

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: 12.79

CX Basic pKa: 9.43

CX LogP: 1.76

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -1.12

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