ID: ALA5269253

Max Phase: Preclinical

Molecular Formula: C19H18N4OS

Molecular Weight: 350.45

Representations

Canonical SMILES:  CCN(CC)c1ccc2cc(-c3nc4cccnc4s3)c(=N)oc2c1

Standard InChI:  InChI=1S/C19H18N4OS/c1-3-23(4-2)13-8-7-12-10-14(17(20)24-16(12)11-13)18-22-15-6-5-9-21-19(15)25-18/h5-11,20H,3-4H2,1-2H3

Standard InChI Key:  RSIVNJZKQWQSMU-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: 350.45

Molecular Weight (Monoisotopic): 350.1201

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 66.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.37

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.38

References

1. Beč A, Racané L, Žonja L, Persoons L, Daelemans D, Starčević K, Vianello R, Hranjec M..  (2023)  Biological evaluation of novel amidino substituted coumarin-benzazole hybrids as promising therapeutic agents.,  14  (5): [PMID:37252100] [10.1039/d3md00055a]

Source

Source(1):

• Scientific Literature