ID: ALA4589744

Max Phase: Preclinical

Molecular Formula: C58H92N16O19S2

Molecular Weight: 1381.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1NC(=O)[C@H]([C@@H](C)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]([C@@H](C)CC)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/C58H92N16O19S2/c1-8-26(4)42-53(88)66-34-24-94-95-25-35(67-54(89)44(28(6)76)68-41(80)22-61-46(81)31(20-39(59)78)63-51(86)36-14-11-17-72(36)56(91)32(21-40(60)79)64-49(34)84)50(85)71-45(29(7)77)55(90)62-30(10-3)47(82)65-33(23-75)48(83)70-43(27(5)9-2)58(93)74-19-13-16-38(74)57(92)73-18-12-15-37(73)52(87)69-42/h26-38,42-45,75-77H,8-25H2,1-7H3,(H2,59,78)(H2,60,79)(H,61,81)(H,62,90)(H,63,86)(H,64,84)(H,65,82)(H,66,88)(H,67,89)(H,68,80)(H,69,87)(H,70,83)(H,71,85)/t26-,27-,28+,29+,30?,31-,32-,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  MWOCJNIJZMOCRJ-LBRVQKPJSA-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: 1381.60

Molecular Weight (Monoisotopic): 1380.6166

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