ID: ALA5219752

Max Phase: Preclinical

Molecular Formula: C71H109IN22O20S4

Molecular Weight: 1845.96

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](CCCCN)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C

Standard InChI:  InChI=1S/C71H109IN22O20S4/c1-35(95)55-65(110)89-46(30-54(100)101)67(112)94-25-9-14-50(94)64(109)87-43(13-8-24-81-70(78)79)59(104)90-48-33-116-115-32-47(84-53(99)31-75)63(108)93-56(66(111)92-55)71(2,3)118-117-34-49(61(106)82-38(26-36-15-18-39(96)19-16-36)29-52(98)83-44(68(113)114)10-4-5-21-73)91-58(103)41(11-6-22-74)85-60(105)45(28-37-17-20-51(97)40(72)27-37)88-57(102)42(86-62(48)107)12-7-23-80-69(76)77/h15-20,27,35,38,41-50,55-56,95-97H,4-14,21-26,28-34,73-75H2,1-3H3,(H,82,106)(H,83,98)(H,84,99)(H,85,105)(H,86,107)(H,87,109)(H,88,102)(H,89,110)(H,90,104)(H,91,103)(H,92,111)(H,93,108)(H,100,101)(H,113,114)(H4,76,77,80)(H4,78,79,81)/t35-,38+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+,55+,56-/m1/s1

Standard InChI Key:  UDWUBMUQFIDTJI-WTXMZRODSA-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: 1845.96

Molecular Weight (Monoisotopic): 1844.6116

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