ID: ALA3623787

Max Phase: Preclinical

Molecular Formula: C69H99N19O19S2

Molecular Weight: 1562.80

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)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/C69H99N19O19S2/c1-5-34(2)53-63(102)81-45-32-108-109-33-46(82-64(103)54(35(3)90)83-52(94)30-75-56(95)41(28-50(70)92)77-61(100)47-16-10-24-86(47)67(106)43(29-51(71)93)79-59(45)98)60(99)85-55(36(4)91)65(104)76-40(15-9-23-74-69(72)73)57(96)80-44(31-89)58(97)78-42(27-37-19-21-39(22-20-37)38-13-7-6-8-14-38)66(105)88-26-12-18-49(88)68(107)87-25-11-17-48(87)62(101)84-53/h6-8,13-14,19-22,34-36,40-49,53-55,89-91H,5,9-12,15-18,23-33H2,1-4H3,(H2,70,92)(H2,71,93)(H,75,95)(H,76,104)(H,77,100)(H,78,97)(H,79,98)(H,80,96)(H,81,102)(H,82,103)(H,83,94)(H,84,101)(H,85,99)(H4,72,73,74)/t34-,35+,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/m0/s1

Standard InChI Key:  KZRXATFICMEBMV-FLOFSASPSA-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: 1562.80

Molecular Weight (Monoisotopic): 1561.6806

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