ID: ALA4557877

Max Phase: Preclinical

Molecular Formula: C66H92N16O20S2

Molecular Weight: 1493.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1NC(=O)[C@H](Cc2ccc(O)cc2)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/C66H92N16O20S2/c1-5-32(3)52-62(98)76-45-31-104-103-30-44(77-63(99)53(33(4)84)78-51(89)28-69-54(90)40(26-49(67)87)72-60(96)46-10-7-21-80(46)65(101)42(27-50(68)88)74-59(45)95)58(94)71-39(24-34-13-17-36(85)18-14-34)56(92)70-38(6-2)55(91)75-43(29-83)57(93)73-41(25-35-15-19-37(86)20-16-35)64(100)82-23-9-12-48(82)66(102)81-22-8-11-47(81)61(97)79-52/h13-20,32-33,38-48,52-53,83-86H,5-12,21-31H2,1-4H3,(H2,67,87)(H2,68,88)(H,69,90)(H,70,92)(H,71,94)(H,72,96)(H,73,93)(H,74,95)(H,75,91)(H,76,98)(H,77,99)(H,78,89)(H,79,97)/t32-,33+,38?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-/m0/s1

Standard InChI Key:  RNXBQIJUOJFKHW-ISDWHQCUSA-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: 1493.69

Molecular Weight (Monoisotopic): 1492.6115

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