ID: ALA4796300

Max Phase: Preclinical

Molecular Formula: C14H16ClN7

Molecular Weight: 317.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCCN(c2nc3ncc(Cl)cc3n3cnnc23)CC1

Standard InChI:  InChI=1S/C14H16ClN7/c1-20-3-2-4-21(6-5-20)13-14-19-17-9-22(14)11-7-10(15)8-16-12(11)18-13/h7-9H,2-6H2,1H3

Standard InChI Key:  PLSIRSPTBSKMDP-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: 317.78

Molecular Weight (Monoisotopic): 317.1156

AlogP: 1.47

#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: 8.44

CX LogP: 0.31

CX LogD: -0.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -2.02

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