ID: ALA3133370

Max Phase: Preclinical

Molecular Formula: C46H65N9O11S2

Molecular Weight: 984.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C46H65N9O11S2/c1-25(2)38-44(63)50-26(3)40(59)52-34(20-28-15-17-30(57)18-16-28)42(61)48-19-11-7-5-6-8-14-37(58)51-35(21-29-22-49-33-13-10-9-12-31(29)33)43(62)55-39(27(4)56)45(64)53-36(46(65)66)24-68-67-23-32(47)41(60)54-38/h9-10,12-13,15-18,22,25-27,32,34-36,38-39,49,56-57H,5-8,11,14,19-21,23-24,47H2,1-4H3,(H,48,61)(H,50,63)(H,51,58)(H,52,59)(H,53,64)(H,54,60)(H,55,62)(H,65,66)/t26-,27+,32-,34-,35-,36-,38-,39-/m0/s1

Standard InChI Key:  NTVYIZYCYHVFHR-FTUPMQGGSA-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: 984.21

Molecular Weight (Monoisotopic): 983.4245

AlogP: 0.89

#Rotatable Bonds: 7

Polar Surface Area: 323.27

Molecular Species: ACID

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.55

CX Basic pKa: 7.65

CX LogP: -1.72

CX LogD: -1.89

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.15

Np Likeness Score: 1.01

References

1. Meinander K, Weisell J, Pakkala M, Tadd AC, Hekim C, Kallionpaa R, Widell K, Stenman U, Koistinen H, Narvanen A, Vepsalainen J, Luthman K, Wallen EAA.  (2013)  Pseudopeptides with a centrally positioned alkene-based disulphide bridge mimetic stimulate kallikrein-related peptidase 3 activity,  4  (3): [10.1039/C3MD20292E]

Source

Source(1):

• Scientific Literature