ID: ALA3623772

Max Phase: Preclinical

Molecular Formula: C59H93N19O21S2

Molecular Weight: 1468.64

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)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/C59H93N19O21S2/c1-5-26(2)43-53(94)71-34-24-100-101-25-35(72-54(95)44(27(3)80)73-41(84)22-65-46(87)31(20-39(60)82)68-51(92)36-11-7-17-76(36)57(98)32(21-40(61)83)69-49(34)90)50(91)75-45(28(4)81)55(96)66-29(10-6-16-64-59(62)63)47(88)70-33(23-79)48(89)67-30(14-15-42(85)86)56(97)78-19-9-13-38(78)58(99)77-18-8-12-37(77)52(93)74-43/h26-38,43-45,79-81H,5-25H2,1-4H3,(H2,60,82)(H2,61,83)(H,65,87)(H,66,96)(H,67,89)(H,68,92)(H,69,90)(H,70,88)(H,71,94)(H,72,95)(H,73,84)(H,74,93)(H,75,91)(H,85,86)(H4,62,63,64)/t26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,43-,44-,45-/m0/s1

Standard InChI Key:  ZANVFDVQBHNWPA-MOUREGNFSA-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: 1468.64

Molecular Weight (Monoisotopic): 1467.6235

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