ID: ALA4798729

Max Phase: Preclinical

Molecular Formula: C14H15N7O2

Molecular Weight: 313.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2nc3ccc([N+](=O)[O-])cc3n3cnnc23)CC1

Standard InChI:  InChI=1S/C14H15N7O2/c1-18-4-6-19(7-5-18)13-14-17-15-9-20(14)12-8-10(21(22)23)2-3-11(12)16-13/h2-3,8-9H,4-7H2,1H3

Standard InChI Key:  SMQTVGHKSNQXEJ-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: 313.32

Molecular Weight (Monoisotopic): 313.1287

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 92.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 0.48

CX LogD: 0.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -2.11

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