ID: ALA1098110

Max Phase: Preclinical

Molecular Formula: C18H25N5OS

Molecular Weight: 359.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1

Standard InChI:  InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)

Standard InChI Key:  QFKNUCVKOWGNCX-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: 359.50

Molecular Weight (Monoisotopic): 359.1780

AlogP: 2.80

#Rotatable Bonds: 7

Polar Surface Area: 103.89

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.43

CX Basic pKa: 9.21

CX LogP: 2.77

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -0.92

References

1. Ghorai P, Kraus A, Birnkammer T, Geyer R, Bernhardt G, Dove S, Seifert R, Elz S, Buschauer A..  (2010)  Chiral NG-acylated hetarylpropylguanidine-type histamine H2 receptor agonists do not show significant stereoselectivity.,  20  (10): [PMID:20409707] [10.1016/j.bmcl.2010.03.082]

2. Geyer R, Igel P, Kaske M, Elz S, Buschauer A.  (2014)  Synthesis, SAR and selectivity of 2-acyl- and 2-cyano-1-hetarylalkyl-guanidines at the four histamine receptor subtypes: a bioisosteric approach,  5  (1): [10.1039/C3MD00245D]

Source

Source(1):

• Scientific Literature