ID: ALA4790239

Max Phase: Preclinical

Molecular Formula: C13H14ClN7

Molecular Weight: 303.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2nc3ncc(Cl)cc3c3ncnn23)CC1

Standard InChI:  InChI=1S/C13H14ClN7/c1-19-2-4-20(5-3-19)13-18-11-10(6-9(14)7-15-11)12-16-8-17-21(12)13/h6-8H,2-5H2,1H3

Standard InChI Key:  JAXUIZVKVLIYLB-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: 303.76

Molecular Weight (Monoisotopic): 303.0999

AlogP: 1.08

#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: 7.46

CX LogP: 1.69

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.76

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