ID: ALA3402440

Max Phase: Preclinical

Molecular Formula: C35H47N5O3S

Molecular Weight: 617.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(c3ccccc3)CC2)c(C(C)C)c1

Standard InChI:  InChI=1S/C35H47N5O3S/c1-23(2)28-21-30(24(3)4)33(31(22-28)25(5)6)44(42,43)38-32(20-26-11-10-12-27(19-26)34(36)37)35(41)40-17-15-39(16-18-40)29-13-8-7-9-14-29/h7-14,19,21-25,32,38H,15-18,20H2,1-6H3,(H3,36,37)/t32-/m0/s1

Standard InChI Key:  TULVKTALXJSDBV-YTTGMZPUSA-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: 617.86

Molecular Weight (Monoisotopic): 617.3400

AlogP: 5.58

#Rotatable Bonds: 11

Polar Surface Area: 119.59

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.55

CX Basic pKa: 11.51

CX LogP: 6.13

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.87

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