ID: ALA312437

Max Phase: Preclinical

Molecular Formula: C18H27N3O4

Molecular Weight: 349.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C18H27N3O4/c1-12(15(22)19-11-14-9-7-6-8-10-14)20-16(23)13(2)21-17(24)25-18(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t12-,13-/m0/s1

Standard InChI Key:  SSUGNUAZQHRGDK-STQMWFEESA-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: 349.43

Molecular Weight (Monoisotopic): 349.2002

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.90

References

1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N..  (2000)  Parallel synthesis of isatin-based serine protease inhibitors.,  10  (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0]

Source

Source(1):

• Scientific Literature