ID: ALA4099937

Max Phase: Preclinical

Molecular Formula: C57H90N18O18S5

Molecular Weight: 1475.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](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)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C57H90N18O18S5/c1-6-27(2)43-55(91)70-36(44(59)80)22-95-97-25-39-52(88)68-34(20-77)49(85)66-32(16-30-18-60-26-61-30)56(92)74-13-7-11-40(74)53(89)63-29(4)46(82)71-38(24-98-96-23-37(50(86)72-39)64-42(79)17-58)51(87)67-33(19-76)48(84)62-28(3)45(81)65-31(10-9-15-94-5)47(83)69-35(21-78)57(93)75-14-8-12-41(75)54(90)73-43/h18,26-29,31-41,43,76-78H,6-17,19-25,58H2,1-5H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,89)(H,64,79)(H,65,81)(H,66,85)(H,67,87)(H,68,88)(H,69,83)(H,70,91)(H,71,82)(H,72,86)(H,73,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  NSNXBTKWOFMCTD-DMTSSSCKSA-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: 1475.79

Molecular Weight (Monoisotopic): 1474.5284

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