ID: ALA4870492

Max Phase: Preclinical

Molecular Formula: C63H96N22O21S4

Molecular Weight: 1625.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C63H96N22O21S4/c1-27(2)12-34-54(97)81-40(49(66)92)21-107-109-24-43-60(103)79-38(19-86)56(99)76-35(13-31-17-67-25-69-31)53(96)72-29(5)50(93)71-30(6)51(94)82-42(23-110-108-22-41(58(101)83-43)73-46(89)16-64)59(102)80-39(20-87)57(100)84-48(28(3)4)62(105)77-36(15-45(65)88)55(98)78-37(14-32-18-68-26-70-32)63(106)85-11-7-8-44(85)61(104)74-33(52(95)75-34)9-10-47(90)91/h17-18,25-30,33-44,48,86-87H,7-16,19-24,64H2,1-6H3,(H2,65,88)(H2,66,92)(H,67,69)(H,68,70)(H,71,93)(H,72,96)(H,73,89)(H,74,104)(H,75,95)(H,76,99)(H,77,105)(H,78,98)(H,79,103)(H,80,102)(H,81,97)(H,82,94)(H,83,101)(H,84,100)(H,90,91)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1

Standard InChI Key:  PSPSAEISXHWIRP-OHMNXDPZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1625.86

Molecular Weight (Monoisotopic): 1624.6003

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. Hone AJ, Kaas Q, Kearns I, Hararah F, Gajewiak J, Christensen S, Craik DJ, McIntosh JM..  (2021)  Computational and Functional Mapping of Human and Rat α6β4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs.,  64  (3.0): [PMID:33523678] [10.1021/acs.jmedchem.0c01973]

Source

Source(1):

• Scientific Literature