(R)-1-{1-[2-(Neopentylamino)pyrimidin-4-ylpyrrolidin-3-yl}-guanidine Bis(2,2,2-trifluoroacetate)

ID: ALA4445423

Chembl Id: CHEMBL4445423

PubChem CID: 155517879

Max Phase: Preclinical

Molecular Formula: C18H27F6N7O4

Molecular Weight: 291.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)CNc1nccc(N2CC[C@@H](NC(=N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)9-18-13-17-6-4-11(20-13)21-7-5-10(8-21)19-12(15)16;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9H2,1-3H3,(H4,15,16,19)(H,17,18,20);2*(H,6,7)/t10-;;/m1../s1

Standard InChI Key:  CXPRLKXVJXKVJM-YQFADDPSSA-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: 291.40

Molecular Weight (Monoisotopic): 291.2171

AlogP: 1.00

#Rotatable Bonds: 4

Polar Surface Area: 102.95

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.98

CX LogP: 1.34

CX LogD: -1.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -1.46

References

1. Bartole E, Littmann T, Tanaka M, Ozawa T, Buschauer A, Bernhardt G..  (2019)  [³H]UR-DEBa176: A 2,4-Diaminopyrimidine-Type Radioligand Enabling Binding Studies at the Human, Mouse, and Rat Histamine H₄ Receptors.,  62  (17): [PMID:31469288] [10.1021/acs.jmedchem.9b01342]

Source

Source(1):

• Scientific Literature