ID: ALA5221023

Max Phase: Preclinical

Molecular Formula: C66H96IN19O21S4

Molecular Weight: 1746.78

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)SSC2(C)C

Standard InChI:  InChI=1S/C66H96IN19O21S4/c1-30(87)48-58(101)80-39(26-47(92)93)61(104)86-22-8-11-43(86)57(100)78-36(9-6-20-73-63(70)71)52(95)82-42-29-109-108-28-41(75-46(91)27-68)56(99)85-50(60(103)83-48)66(4,5)111-110-65(2,3)49(59(102)81-40(62(105)106)24-31-12-15-33(88)16-13-31)84-53(96)37(17-19-45(69)90)77-54(97)38(25-32-14-18-44(89)34(67)23-32)79-51(94)35(76-55(42)98)10-7-21-74-64(72)107/h12-16,18,23,30,35-43,48-50,87-89H,6-11,17,19-22,24-29,68H2,1-5H3,(H2,69,90)(H,75,91)(H,76,98)(H,77,97)(H,78,100)(H,79,94)(H,80,101)(H,81,102)(H,82,95)(H,83,103)(H,84,96)(H,85,99)(H,92,93)(H,105,106)(H4,70,71,73)(H3,72,74,107)/t30-,35+,36+,37+,38+,39+,40+,41-,42+,43+,48+,49-,50-/m1/s1

Standard InChI Key:  FFKWSPGRPFQDPJ-CBLYPWAKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1746.78

Molecular Weight (Monoisotopic): 1745.4956

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. Gajewiak J, Christensen SB, Dowell C, Hararah F, Fisher F, Huynh PN, Olivera BM, McIntosh JM..  (2021)  Selective Penicillamine Substitution Enables Development of a Potent Analgesic Peptide that Acts through a Non-Opioid-Based Mechanism.,  64  (13.0): [PMID:34142837] [10.1021/acs.jmedchem.1c00512]

Source

Source(1):

• Scientific Literature