ID: ALA3402439

Max Phase: Preclinical

Molecular Formula: C29H33N5O5S

Molecular Weight: 563.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C29H33N5O5S/c1-21-10-12-25(13-11-21)40(37,38)32-26(19-23-8-5-9-24(18-23)27(30)31)28(35)33-14-16-34(17-15-33)29(36)39-20-22-6-3-2-4-7-22/h2-13,18,26,32H,14-17,19-20H2,1H3,(H3,30,31)/t26-/m0/s1

Standard InChI Key:  PLHNGODJVSQPTC-SANMLTNESA-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: 563.68

Molecular Weight (Monoisotopic): 563.2202

AlogP: 2.65

#Rotatable Bonds: 9

Polar Surface Area: 145.89

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.33

CX Basic pKa: 11.49

CX LogP: 2.61

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.02

References

1. Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW..  (2015)  Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets.,  23  (10): [PMID:25882520] [10.1016/j.bmc.2015.03.072]

Source

Source(1):

• Scientific Literature