ID: ALA5199595

Max Phase: Preclinical

Molecular Formula: C14H22N6OS

Molecular Weight: 322.44

Representations

Canonical SMILES:  CCc1cc(=O)n2nc(NCCN3CCN(C)CC3)sc2n1

Standard InChI:  InChI=1S/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)

Standard InChI Key:  AHDOCRRLRUPCOH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 322.44

Molecular Weight (Monoisotopic): 322.1576

AlogP: 0.37

#Rotatable Bonds: 5

Polar Surface Area: 65.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 1.36

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -2.61

References

1. Bayrak A, Mohr F, Kolb K, Szpakowska M, Shevchenko E, Dicenta V, Rohlfing AK, Kudolo M, Pantsar T, Günther M, Kaczor AA, Poso A, Chevigné A, Pillaiyar T, Gawaz M, Laufer SA..  (2022)  Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation.,  65  (19.0): [PMID:36150079] [10.1021/acs.jmedchem.2c01198]

Source

Source(1):

• Scientific Literature