NA

ID: ALA4449255

Chembl Id: CHEMBL4449255

PubChem CID: 155520589

Max Phase: Preclinical

Molecular Formula: C56H84N16O22S2

Molecular Weight: 1397.51

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](CC(=O)O)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/C56H84N16O22S2/c1-5-24(3)42-52(90)66-33-23-96-95-22-32(67-53(91)43(25(4)74)68-39(77)20-59-44(82)27(16-37(57)75)62-50(88)34-10-7-13-70(34)54(92)29(17-38(58)76)63-49(33)87)48(86)61-28(18-40(78)79)46(84)60-26(6-2)45(83)65-31(21-73)47(85)64-30(19-41(80)81)55(93)72-15-9-12-36(72)56(94)71-14-8-11-35(71)51(89)69-42/h24-36,42-43,73-74H,5-23H2,1-4H3,(H2,57,75)(H2,58,76)(H,59,82)(H,60,84)(H,61,86)(H,62,88)(H,63,87)(H,64,85)(H,65,83)(H,66,90)(H,67,91)(H,68,77)(H,69,89)(H,78,79)(H,80,81)/t24-,25+,26?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,42-,43-/m0/s1

Standard InChI Key:  BKVFILJZAPMHQD-OPCXRVQZSA-N

Alternative Forms

1. Parent:

   

   ALA4449255

   ---

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: 1397.51

Molecular Weight (Monoisotopic): 1396.5388

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