ID: ALA115822

Max Phase: Preclinical

Molecular Formula: C23H25N3O6S

Molecular Weight: 471.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@H]12)OCc1ccccc1

Standard InChI:  InChI=1S/C23H25N3O6S/c27-20(25-19-21(28)26-12-7-13-33(30,31)22(19)26)18(14-16-8-3-1-4-9-16)24-23(29)32-15-17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2,(H,24,29)(H,25,27)/t18-,19+,22+/m0/s1

Standard InChI Key:  VNPYOKYKSQYFRB-NNMXDRDESA-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: 471.54

Molecular Weight (Monoisotopic): 471.1464

AlogP: 1.00

#Rotatable Bonds: 7

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa:

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -0.37

References

1. Zhou NE, Kaleta J, Purisima E, Menard R, Micetich RG, Singh R..  (2002)  6-Acylamino-penam derivatives: synthesis and inhibition of cathepsins B, L, K, and S.,  12  (23): [PMID:12419374] [10.1016/s0960-894x(02)00766-7]

Source

Source(1):

• Scientific Literature