ID: ALA5220455

Max Phase: Preclinical

Molecular Formula: C64H93IN20O20S4

Molecular Weight: 1717.74

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)O)CSSC2(C)C

Standard InChI:  InChI=1S/C64H93IN20O20S4/c1-29(86)48-58(101)79-38(24-47(91)92)60(103)85-20-6-9-43(85)57(100)77-35(8-5-19-73-63(70)71)51(94)81-41-27-107-106-26-40(74-46(90)25-66)56(99)84-49(59(102)83-48)64(2,3)109-108-28-42(55(98)80-39(61(104)105)22-30-10-13-32(87)14-11-30)82-52(95)36(15-17-45(67)89)76-53(96)37(23-31-12-16-44(88)33(65)21-31)78-50(93)34(75-54(41)97)7-4-18-72-62(68)69/h10-14,16,21,29,34-43,48-49,86-88H,4-9,15,17-20,22-28,66H2,1-3H3,(H2,67,89)(H,74,90)(H,75,97)(H,76,96)(H,77,100)(H,78,93)(H,79,101)(H,80,98)(H,81,94)(H,82,95)(H,83,102)(H,84,99)(H,91,92)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t29-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,48+,49-/m1/s1

Standard InChI Key:  PCZIHLUSNJIPJG-RJRAAHCASA-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: 1717.74

Molecular Weight (Monoisotopic): 1716.4803

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