ID: ALA5219320

Max Phase: Preclinical

Molecular Formula: C64H92IN19O21S4

Molecular Weight: 1718.72

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](CSSC(C)(C)[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C64H92IN19O21S4/c1-29(85)48-58(100)77-38(24-47(90)91)60(102)84-20-6-9-43(84)57(99)75-35(7-4-18-71-62(68)69)51(93)80-42-28-108-109-64(2,3)49(82-46(89)25-66)59(101)81-41(56(98)83-48)27-107-106-26-40(55(97)78-39(61(103)104)22-30-10-13-32(86)14-11-30)79-52(94)36(15-17-45(67)88)74-53(95)37(23-31-12-16-44(87)33(65)21-31)76-50(92)34(73-54(42)96)8-5-19-72-63(70)105/h10-14,16,21,29,34-43,48-49,85-87H,4-9,15,17-20,22-28,66H2,1-3H3,(H2,67,88)(H,73,96)(H,74,95)(H,75,99)(H,76,92)(H,77,100)(H,78,97)(H,79,94)(H,80,93)(H,81,101)(H,82,89)(H,83,98)(H,90,91)(H,103,104)(H4,68,69,71)(H3,70,72,105)/t29-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,48+,49+/m1/s1

Standard InChI Key:  KBYKNURYHVCNGZ-UWFMDPGOSA-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: 1718.72

Molecular Weight (Monoisotopic): 1717.4643

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