ID: ALA84975

Max Phase: Preclinical

Molecular Formula: C27H26ClN5O6

Molecular Weight: 551.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(=O)N1CCC(=O)Nc2ccccc21)CN1CCN(C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C27H26ClN5O6/c28-17-5-6-21-19(13-17)26(38)27(39)33(21)16-25(37)31-11-9-30(10-12-31)15-18(34)14-24(36)32-8-7-23(35)29-20-3-1-2-4-22(20)32/h1-6,13H,7-12,14-16H2,(H,29,35)

Standard InChI Key:  GVBRCHUSUCAKKX-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: 551.99

Molecular Weight (Monoisotopic): 551.1572

AlogP: 1.35

#Rotatable Bonds: 6

Polar Surface Area: 127.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.77

CX Basic pKa: 4.31

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.08

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