ID: ALA5219016

Max Phase: Preclinical

Molecular Formula: C71H108IN23O21S4

Molecular Weight: 1874.96

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](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C

Standard InChI:  InChI=1S/C71H108IN23O21S4/c1-34(96)54-64(111)90-45(29-53(101)102)66(113)95-24-8-13-49(95)63(110)88-42(11-6-22-81-69(77)78)58(105)91-47-32-118-117-31-46(85-52(100)30-74)62(109)94-55(65(112)93-54)71(2,3)120-119-33-48(60(107)83-37(25-35-14-17-38(97)18-15-35)28-51(99)84-43(67(114)115)12-7-23-82-70(79)116)92-57(104)40(9-4-20-73)86-59(106)44(27-36-16-19-50(98)39(72)26-36)89-56(103)41(87-61(47)108)10-5-21-80-68(75)76/h14-19,26,34,37,40-49,54-55,96-98H,4-13,20-25,27-33,73-74H2,1-3H3,(H,83,107)(H,84,99)(H,85,100)(H,86,106)(H,87,108)(H,88,110)(H,89,103)(H,90,111)(H,91,105)(H,92,104)(H,93,112)(H,94,109)(H,101,102)(H,114,115)(H4,75,76,80)(H4,77,78,81)(H3,79,82,116)/t34-,37+,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,54+,55-/m1/s1

Standard InChI Key:  WKBMTJBSBLBSSP-TZHKBYJCSA-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: 1874.96

Molecular Weight (Monoisotopic): 1873.6018

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