ID: ALA567108

Max Phase: Preclinical

Molecular Formula: C20H18N2

Molecular Weight: 286.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCN(Cc1ccccc1)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H18N2/c21-12-13-22(15-17-6-2-1-3-7-17)16-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14H,13,15-16H2

Standard InChI Key:  ZXCPSJXCVXYRBT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 286.38

Molecular Weight (Monoisotopic): 286.1470

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.93

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -1.19

References

1. Valant C, Maillet E, Bourguignon JJ, Bucher B, Utard V, Galzi JL, Hibert M..  (2009)  Allosteric functional switch of neurokinin A-mediated signaling at the neurokinin NK2 receptor: structural exploration.,  52  (19): [PMID:19746979] [10.1021/jm900671k]

2. Wold EA, Chen J, Cunningham KA, Zhou J..  (2018)  Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts.,  62  (1): [PMID:30106578] [10.1021/acs.jmedchem.8b00875]

Source

Source(1):

• Scientific Literature