ID: ALA4455694

Max Phase: Preclinical

Molecular Formula: C77H98N16O19S2

Molecular Weight: 1615.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)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](Cc1ccc(-c3ccccc3)cc1)C(=O)N2

Standard InChI:  InChI=1S/C77H98N16O19S2/c1-4-41(3)64-74(109)89-57-40-114-113-39-56(88-67(102)50(32-42-17-23-46(24-18-42)45-12-7-6-8-13-45)81-63(99)37-80-65(100)52(35-61(78)97)84-72(107)58-14-9-29-91(58)76(111)54(36-62(79)98)86-71(57)106)70(105)83-51(33-43-19-25-47(95)26-20-43)68(103)82-49(5-2)66(101)87-55(38-94)69(104)85-53(34-44-21-27-48(96)28-22-44)75(110)93-31-11-16-60(93)77(112)92-30-10-15-59(92)73(108)90-64/h6-8,12-13,17-28,41,49-60,64,94-96H,4-5,9-11,14-16,29-40H2,1-3H3,(H2,78,97)(H2,79,98)(H,80,100)(H,81,99)(H,82,103)(H,83,105)(H,84,107)(H,85,104)(H,86,106)(H,87,101)(H,88,102)(H,89,109)(H,90,108)/t41-,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1

Standard InChI Key:  NHPVRNNXFZLMPU-IOSLPDJESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1615.86

Molecular Weight (Monoisotopic): 1614.6636

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. Tian S, Swedberg JE, Li CY, Craik DJ, de Veer SJ..  (2019)  Iterative Optimization of the Cyclic Peptide SFTI-1 Yields Potent Inhibitors of Neutrophil Proteinase 3.,  10  (8): [PMID:31413811] [10.1021/acsmedchemlett.9b00253]

Source

Source(1):

• Scientific Literature