ID: ALA3648413

Max Phase: Preclinical

Molecular Formula: C25H29FN4O4

Molecular Weight: 468.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1

Standard InChI:  InChI=1S/C25H29FN4O4/c1-15-5-7-16(8-6-15)21(25(33)30-12-19(26)23-22(30)20(31)13-34-23)28-24(32)17-3-2-4-18(11-17)29-10-9-27-14-29/h2-4,9-11,14-16,19,21-23H,5-8,12-13H2,1H3,(H,28,32)/t15-,16-,19-,21-,22+,23+/m0/s1

Standard InChI Key:  GXCSFFZWKWHFDR-YKHRXLODSA-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: 468.53

Molecular Weight (Monoisotopic): 468.2173

AlogP: 2.31

#Rotatable Bonds: 5

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.05

CX LogP: 2.37

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.73

Np Likeness Score: -0.86

References

1.  (2013)  Furo[3, 2-B] pyrrol-3-ones as cathespin S inhibitors, 

Source

Source(1):

• BindingDB Database