ID: ALA5090753

Max Phase: Preclinical

Molecular Formula: C69H105IN24O21S4

Molecular Weight: 1861.92

Molecule Type: Unknown

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](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSCS2

Standard InChI:  InChI=1S/C69H105IN24O21S4/c1-32(95)53-62(111)89-43(26-52(101)102)65(113)94-21-5-9-47(94)61(110)87-39(7-3-19-80-68(75)76)55(104)91-46-30-119-118-29-45(84-51(100)27-71)60(109)93-64(63(112)92-53)117-31-116-28-44(58(107)82-35(22-33-10-13-36(96)14-11-33)25-50(99)83-41(66(114)115)8-4-20-81-69(77)78)90-56(105)40(15-17-49(72)98)86-57(106)42(24-34-12-16-48(97)37(70)23-34)88-54(103)38(85-59(46)108)6-2-18-79-67(73)74/h10-14,16,23,32,35,38-47,52-53,64,95-97,101-102H,2-9,15,17-22,24-31,71H2,1H3,(H2,72,98)(H,82,107)(H,83,99)(H,84,100)(H,85,108)(H,86,106)(H,87,110)(H,88,103)(H,89,111)(H,90,105)(H,91,104)(H,92,112)(H,93,109)(H,114,115)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t32-,35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,53+,64+/m0/s1

Standard InChI Key:  UPLKJPLAVVLRRJ-JTFWLEIXSA-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: 1861.92

Molecular Weight (Monoisotopic): 1860.5814

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. Zheng N, Christensen SB, Dowell C, Purushottam L, Skalicky JJ, McIntosh JM, Chou DH..  (2021)  Discovery of Methylene Thioacetal-Incorporated α-RgIA Analogues as Potent and Stable Antagonists of the Human α9α10 Nicotinic Acetylcholine Receptor for the Treatment of Neuropathic Pain.,  64  (13.0): [PMID:34161094] [10.1021/acs.jmedchem.1c00802]

Source

Source(1):

• Scientific Literature