1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-{6-[3-(amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)ureido]hexyl}urea Tetrahydrotrifluoroacetate

ID: ALA5176229

Chembl Id: CHEMBL5176229

PubChem CID: 168273639

Max Phase: Preclinical

Molecular Formula: C28H40F12N14O10S2

Molecular Weight: 568.74

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H36N14O2S2.4C2HF3O2/c21-15(25-11-5-7-13-31-33-17(23)37-13)29-19(35)27-9-3-1-2-4-10-28-20(36)30-16(22)26-12-6-8-14-32-34-18(24)38-14;4*3-2(4,5)1(6)7/h1-12H2,(H2,23,33)(H2,24,34)(H4,21,25,27,29,35)(H4,22,26,28,30,36);4*(H,6,7)

Standard InChI Key:  LWJGSJNOFIWGGP-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: 568.74

Molecular Weight (Monoisotopic): 568.2587

AlogP: -0.09

#Rotatable Bonds: 15

Polar Surface Area: 262.62

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.29

CX Basic pKa: 9.73

CX LogP: -1.86

CX LogD: -5.26

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: -0.66

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