ID: ALA3403532

Max Phase: Preclinical

Molecular Formula: C28H32N4O3S

Molecular Weight: 504.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C28H32N4O3S/c1-20-10-12-25(13-11-20)36(34,35)31-26(19-21-6-5-9-24(18-21)27(29)30)28(33)32-16-14-23(15-17-32)22-7-3-2-4-8-22/h2-13,18,23,26,31H,14-17,19H2,1H3,(H3,29,30)/t26-/m0/s1

Standard InChI Key:  PHBOBAXNGQOLGV-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: 504.66

Molecular Weight (Monoisotopic): 504.2195

AlogP: 3.57

#Rotatable Bonds: 8

Polar Surface Area: 116.35

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.33

CX Basic pKa: 11.49

CX LogP: 3.46

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.00

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