ID: ALA5218653

Max Phase: Preclinical

Molecular Formula: C70H105IN24O21S4

Molecular Weight: 1873.93

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)N)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)N[C@H](CCCNC(=N)N)C(=O)O)CSSC2(C)C

Standard InChI:  InChI=1S/C70H105IN24O21S4/c1-32(96)52-63(112)90-43(27-51(101)102)65(114)95-23-7-11-47(95)62(111)86-38(9-5-21-81-68(76)77)55(104)91-45-30-118-117-29-44(83-50(100)28-72)61(110)94-53(64(113)93-52)70(2,3)120-119-31-46(60(109)89-41(25-33-12-15-35(97)16-13-33)58(107)87-40(66(115)116)10-6-22-82-69(78)79)92-56(105)39(17-19-49(73)99)85-57(106)42(26-34-14-18-48(98)36(71)24-34)88-54(103)37(84-59(45)108)8-4-20-80-67(74)75/h12-16,18,24,32,37-47,52-53,96-98H,4-11,17,19-23,25-31,72H2,1-3H3,(H2,73,99)(H,83,100)(H,84,108)(H,85,106)(H,86,111)(H,87,107)(H,88,103)(H,89,109)(H,90,112)(H,91,104)(H,92,105)(H,93,113)(H,94,110)(H,101,102)(H,115,116)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t32-,37+,38+,39+,40-,41-,42+,43+,44-,45+,46+,47+,52+,53-/m1/s1

Standard InChI Key:  LBCONOSZVXIZDN-VVHDWSLVSA-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: 1873.93

Molecular Weight (Monoisotopic): 1872.5814

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