4-(3-(Propylamino)azetidin-1-yl)pyrimidin-2-amine Fumarate Hydrate

ID: ALA4441731

Chembl Id: CHEMBL4441731

PubChem CID: 155515478

Max Phase: Preclinical

Molecular Formula: C14H23N5O5

Molecular Weight: 207.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C10H17N5.C4H4O4.H2O/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9;5-3(6)1-2-4(7)8;/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;

Standard InChI Key:  UZVUVIRYRBXPBX-JITBQSAISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 207.28

Molecular Weight (Monoisotopic): 207.1484

AlogP: 0.25

#Rotatable Bonds: 4

Polar Surface Area: 67.07

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.01

CX LogP: 1.01

CX LogD: -0.81

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -1.18

References

1. Wágner G, Mocking TAM, Arimont M, Provensi G, Rani B, Silva-Marques B, Latacz G, Da Costa Pereira D, Karatzidou C, Vischer HF, Wijtmans M, Kieć-Kononowicz K, de Esch IJP, Leurs R..  (2019)  4-(3-Aminoazetidin-1-yl)pyrimidin-2-amines as High-Affinity Non-imidazole Histamine H3 Receptor Agonists with in Vivo Central Nervous System Activity.,  62  (23): [PMID:31675226] [10.1021/acs.jmedchem.9b01462]

Source

Source(1):

• Scientific Literature