ID: ALA4469546

Max Phase: Preclinical

Molecular Formula: C59H94N16O19S2

Molecular Weight: 1395.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](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/c1-9-27(5)43-54(89)66-34-24-95-96-25-35(67-55(90)45(29(7)77)68-41(81)22-62-47(82)31(20-39(60)79)63-51(86)36-14-11-17-73(36)57(92)32(21-40(61)80)64-49(34)84)50(85)72-46(30(8)78)56(91)69-42(26(3)4)53(88)65-33(23-76)48(83)71-44(28(6)10-2)59(94)75-19-13-16-38(75)58(93)74-18-12-15-37(74)52(87)70-43/h26-38,42-46,76-78H,9-25H2,1-8H3,(H2,60,79)(H2,61,80)(H,62,82)(H,63,86)(H,64,84)(H,65,88)(H,66,89)(H,67,90)(H,68,81)(H,69,91)(H,70,87)(H,71,83)(H,72,85)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  GDJIEXSMWYYPNV-LDORZWFRSA-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