ID: ALA4798915

Max Phase: Preclinical

Molecular Formula: C14H14ClN7

Molecular Weight: 315.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C[C@@H]2C[C@H]1CN2c1nc2ncc(Cl)cc2n2cnnc12

Standard InChI:  InChI=1S/C14H14ClN7/c1-20-5-10-3-9(20)6-21(10)13-14-19-17-7-22(14)11-2-8(15)4-16-12(11)18-13/h2,4,7,9-10H,3,5-6H2,1H3/t9-,10-/m0/s1

Standard InChI Key:  ZOWOZQMEPXBKTA-UWVGGRQHSA-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: 315.77

Molecular Weight (Monoisotopic): 315.0999

AlogP: 1.22

#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: 7.74

CX LogP: 0.26

CX LogD: -0.25

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.12

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