ID: ALA4795091

Max Phase: Preclinical

Molecular Formula: C14H17N7

Molecular Weight: 283.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cnc2nc(N3CCN(C)CC3)c3nncn3c2c1

Standard InChI:  InChI=1S/C14H17N7/c1-10-7-11-12(15-8-10)17-13(14-18-16-9-21(11)14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3

Standard InChI Key:  UJXROVRCLVSQDF-UHFFFAOYSA-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

Properties

Molecular Weight: 283.34

Molecular Weight (Monoisotopic): 283.1545

AlogP: 0.73

#Rotatable Bonds: 1

Polar Surface Area: 62.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.42

CX LogP: 0.16

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -1.73

References

1. Ko K,Kim HJ,Ho PS,Lee SO,Lee JE,Min CR,Kim YC,Yoon JH,Park EJ,Kwon YJ,Yun JH,Yoon DO,Kim JS,Park WS,Oh SS,Song YM,Cho WK,Morikawa K,Lee KJ,Park CH.  (2018)  Discovery of a Novel Highly Selective Histamine H4 Receptor Antagonist for the Treatment of Atopic Dermatitis.,  61  (7.0): [PMID:29579390] [10.1021/acs.jmedchem.7b01855]

Source

Source(1):

• Scientific Literature