ID: ALA5220113

Max Phase: Preclinical

Molecular Formula: C70H104IN21O22S4

Molecular Weight: 1846.90

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

Standard InChI:  InChI=1S/C70H104IN21O22S4/c1-33(93)54-64(110)87-44(28-53(100)101)66(112)92-23-7-11-48(92)63(109)85-41(10-6-22-79-69(76)77)58(104)88-46-31-116-115-30-45(82-51(97)29-73)62(108)91-55(65(111)90-54)70(2,3)118-117-32-47(60(106)80-36(24-34-12-15-37(94)16-13-34)27-50(96)81-42(67(113)114)17-19-52(98)99)89-57(103)39(8-4-20-72)83-59(105)43(26-35-14-18-49(95)38(71)25-35)86-56(102)40(84-61(46)107)9-5-21-78-68(74)75/h12-16,18,25,33,36,39-48,54-55,93-95H,4-11,17,19-24,26-32,72-73H2,1-3H3,(H,80,106)(H,81,96)(H,82,97)(H,83,105)(H,84,107)(H,85,109)(H,86,102)(H,87,110)(H,88,104)(H,89,103)(H,90,111)(H,91,108)(H,98,99)(H,100,101)(H,113,114)(H4,74,75,78)(H4,76,77,79)/t33-,36+,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+,54+,55-/m1/s1

Standard InChI Key:  KJYPAFNUDKVSQB-DATCEBALSA-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: 1846.90

Molecular Weight (Monoisotopic): 1845.5592

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