ID: ALA4528256

Max Phase: Preclinical

Molecular Formula: C59H94N16O19S2

Molecular Weight: 1395.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC1NC(=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/C59H94N16O19S2/c1-8-14-31-48(83)66-34(24-76)49(84)71-44(28(5)10-3)59(94)75-20-13-17-39(75)58(93)74-19-12-16-38(74)53(88)70-43(27(4)9-2)54(89)67-35-25-95-96-26-36(51(86)72-46(30(7)78)56(91)63-31)68-55(90)45(29(6)77)69-42(81)23-62-47(82)32(21-40(60)79)64-52(87)37-15-11-18-73(37)57(92)33(22-41(61)80)65-50(35)85/h27-39,43-46,76-78H,8-26H2,1-7H3,(H2,60,79)(H2,61,80)(H,62,82)(H,63,91)(H,64,87)(H,65,85)(H,66,83)(H,67,89)(H,68,90)(H,69,81)(H,70,88)(H,71,84)(H,72,86)/t27-,28-,29+,30+,31?,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  WVIVMHWAIUDLAY-UNNZLRDNSA-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: 1395.63

Molecular Weight (Monoisotopic): 1394.6323

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