ID: ALA5220652

Max Phase: Preclinical

Molecular Formula: C66H96IN19O21S4

Molecular Weight: 1746.78

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(C)(C)SSC(C)(C)[C@@H](NC(=O)CN)C(=O)N2

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