NA

ID: ALA4560980

Chembl Id: CHEMBL4560980

PubChem CID: 155558529

Max Phase: Preclinical

Molecular Formula: C61H88N16O21S2

Molecular Weight: 1445.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1NC(=O)[C@H](CC(=O)O)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]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C61H88N16O21S2/c1-5-28(3)47-57(94)71-39-27-100-99-26-38(72-58(95)48(29(4)79)73-45(83)24-64-49(86)33(21-43(62)81)67-55(92)40-10-7-17-75(40)60(97)36(22-44(63)82)69-54(39)91)53(90)66-34(23-46(84)85)51(88)65-32(6-2)50(87)70-37(25-78)52(89)68-35(20-30-13-15-31(80)16-14-30)59(96)77-19-9-12-42(77)61(98)76-18-8-11-41(76)56(93)74-47/h13-16,28-29,32-42,47-48,78-80H,5-12,17-27H2,1-4H3,(H2,62,81)(H2,63,82)(H,64,86)(H,65,88)(H,66,90)(H,67,92)(H,68,89)(H,69,91)(H,70,87)(H,71,94)(H,72,95)(H,73,83)(H,74,93)(H,84,85)/t28-,29+,32?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1

Standard InChI Key:  OWUHVOKPDGIGHT-KADYSNOKSA-N

Alternative Forms

1. Parent:

   

   ALA4560980

   ---

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

Calculated Properties

Molecular Weight: 1445.60

Molecular Weight (Monoisotopic): 1444.5751

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