ID: ALA5220467

Max Phase: Preclinical

Molecular Formula: C70H107IN22O20S4

Molecular Weight: 1831.93

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

Standard InChI:  InChI=1S/C70H107IN22O20S4/c1-34(94)54-64(109)88-45(29-53(99)100)66(111)93-24-8-13-49(93)63(108)86-42(12-7-23-80-69(77)78)58(103)89-47-32-115-114-31-46(83-52(98)30-74)62(107)92-55(65(110)91-54)70(2,3)117-116-33-48(60(105)81-37(25-35-14-17-38(95)18-15-35)28-51(97)82-43(67(112)113)10-5-21-73)90-57(102)40(9-4-20-72)84-59(104)44(27-36-16-19-50(96)39(71)26-36)87-56(101)41(85-61(47)106)11-6-22-79-68(75)76/h14-19,26,34,37,40-49,54-55,94-96H,4-13,20-25,27-33,72-74H2,1-3H3,(H,81,105)(H,82,97)(H,83,98)(H,84,104)(H,85,106)(H,86,108)(H,87,101)(H,88,109)(H,89,103)(H,90,102)(H,91,110)(H,92,107)(H,99,100)(H,112,113)(H4,75,76,79)(H4,77,78,80)/t34-,37+,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,54+,55-/m1/s1

Standard InChI Key:  QHPSFIKTRMNNLZ-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: 1831.93

Molecular Weight (Monoisotopic): 1830.5960

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