ID: ALA4100403

Max Phase: Preclinical

Molecular Formula: C65H97N23O21S4

Molecular Weight: 1664.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C65H97N23O21S4/c1-6-29(4)50-62(105)84-42(65(108)109)25-113-110-22-39(75-48(93)18-66)56(99)83-41-24-112-111-23-40(82-51(94)30(5)74-59(102)43-9-7-11-87(43)63(106)36(14-32-20-71-27-73-32)79-55(98)38(21-89)81-58(41)101)57(100)76-35(16-46(68)91)54(97)85-49(28(2)3)61(104)78-34(15-45(67)90)52(95)80-37(17-47(69)92)64(107)88-12-8-10-44(88)60(103)77-33(53(96)86-50)13-31-19-70-26-72-31/h19-20,26-30,33-44,49-50,89H,6-18,21-25,66H2,1-5H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,70,72)(H,71,73)(H,74,102)(H,75,93)(H,76,100)(H,77,103)(H,78,104)(H,79,98)(H,80,95)(H,81,101)(H,82,94)(H,83,99)(H,84,105)(H,85,97)(H,86,96)(H,108,109)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,49-,50-/m0/s1

Standard InChI Key:  JHTBTEIFMMNGFR-HWWMJZAVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1664.90

Molecular Weight (Monoisotopic): 1663.6112

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. Wu Y, Zhangsun D, Zhu X, Kaas Q, Zhangsun M, Harvey PJ, Craik DJ, McIntosh JM, Luo S..  (2017)  α-Conotoxin [S9A]TxID Potently Discriminates between α3β4 and α6/α3β4 Nicotinic Acetylcholine Receptors.,  60  (13): [PMID:28603989] [10.1021/acs.jmedchem.7b00546]

Source

Source(1):

• Scientific Literature