ID: ALA3403533

Max Phase: Preclinical

Molecular Formula: C30H36N6O4S

Molecular Weight: 576.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)NCCc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C30H36N6O4S/c1-22-10-12-26(13-11-22)41(39,40)34-27(21-24-8-5-9-25(20-24)28(31)32)29(37)35-16-18-36(19-17-35)30(38)33-15-14-23-6-3-2-4-7-23/h2-13,20,27,34H,14-19,21H2,1H3,(H3,31,32)(H,33,38)/t27-/m0/s1

Standard InChI Key:  KIHAJEXVFZMZHQ-MHZLTWQESA-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: 576.72

Molecular Weight (Monoisotopic): 576.2519

AlogP: 2.27

#Rotatable Bonds: 10

Polar Surface Area: 148.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.33

CX Basic pKa: 11.49

CX LogP: 2.17

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.14

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