ID: ALA4068176

Max Phase: Preclinical

Molecular Formula: C24H19FN6O4S

Molecular Weight: 506.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C24H19FN6O4S/c25-16-5-2-4-15(10-16)18-12-36-23-19(18)21(32)29-20(30-23)22(33)26-11-14-3-1-6-17(9-14)34-7-8-35-24-27-13-28-31-24/h1-6,9-10,12-13H,7-8,11H2,(H,26,33)(H,27,28,31)(H,29,30,32)

Standard InChI Key:  MLUCCAMJMIYYED-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: 506.52

Molecular Weight (Monoisotopic): 506.1173

AlogP: 3.30

#Rotatable Bonds: 9

Polar Surface Area: 134.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.86

References

1. Nara H, Kaieda A, Sato K, Naito T, Mototani H, Oki H, Yamamoto Y, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M..  (2017)  Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach.,  60  (2): [PMID:27966948] [10.1021/acs.jmedchem.6b01007]

Source

Source(1):

• Scientific Literature