ID: ALA3623779

Max Phase: Preclinical

Molecular Formula: C58H92N20O20S2

Molecular Weight: 1453.63

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C58H92N20O20S2/c1-5-25(2)42-52(93)71-33-23-99-100-24-34(72-53(94)43(26(3)80)73-41(85)21-65-45(86)29(18-38(59)82)67-50(91)35-11-7-15-76(35)55(96)30(19-39(60)83)69-48(33)89)49(90)75-44(27(4)81)54(95)66-28(10-6-14-64-58(62)63)46(87)70-32(22-79)47(88)68-31(20-40(61)84)56(97)78-17-9-13-37(78)57(98)77-16-8-12-36(77)51(92)74-42/h25-37,42-44,79-81H,5-24H2,1-4H3,(H2,59,82)(H2,60,83)(H2,61,84)(H,65,86)(H,66,95)(H,67,91)(H,68,88)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,90)(H4,62,63,64)/t25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1

Standard InChI Key:  ZXLZUCADFTVDHK-WUNQXOFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1453.63

Molecular Weight (Monoisotopic): 1452.6238

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. de Veer SJ, Wang CK, Harris JM, Craik DJ, Swedberg JE..  (2015)  Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library.,  58  (20): [PMID:26393374] [10.1021/acs.jmedchem.5b01148]

Source

Source(1):

• Scientific Literature