ID: ALA315217

Max Phase: Preclinical

Molecular Formula: C25H24N6O9

Molecular Weight: 552.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cccc(NC(=O)NC(=O)N2CCN(C(=O)CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)CC2)c1

Standard InChI:  InChI=1S/C25H24N6O9/c1-2-40-23(35)15-4-3-5-16(12-15)26-24(36)27-25(37)29-10-8-28(9-11-29)20(32)14-30-19-7-6-17(31(38)39)13-18(19)21(33)22(30)34/h3-7,12-13H,2,8-11,14H2,1H3,(H2,26,27,36,37)

Standard InChI Key:  JUPAIAVKUFMZNR-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: 552.50

Molecular Weight (Monoisotopic): 552.1605

AlogP: 1.39

#Rotatable Bonds: 6

Polar Surface Area: 188.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.59

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