ID: ALA4089797

Max Phase: Preclinical

Molecular Formula: C59H94N18O17S5

Molecular Weight: 1487.85

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](C)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)C)C(=O)N2

Standard InChI:  InChI=1S/C59H94N18O17S5/c1-8-29(4)45-57(92)71-37(46(61)81)23-96-98-26-40-53(88)69-35(21-78)50(85)68-34(18-32-20-62-27-63-32)58(93)76-15-9-13-41(76)54(89)74-44(28(2)3)56(91)73-39(25-99-97-24-38(52(87)72-40)66-43(80)19-60)51(86)65-30(5)47(82)64-31(6)48(83)67-33(12-11-17-95-7)49(84)70-36(22-79)59(94)77-16-10-14-42(77)55(90)75-45/h20,27-31,33-42,44-45,78-79H,8-19,21-26,60H2,1-7H3,(H2,61,81)(H,62,63)(H,64,82)(H,65,86)(H,66,80)(H,67,83)(H,68,85)(H,69,88)(H,70,84)(H,71,92)(H,72,87)(H,73,91)(H,74,89)(H,75,90)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1

Standard InChI Key:  UKHIGXYNOLBFDN-SNWZINOJSA-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: 1487.85

Molecular Weight (Monoisotopic): 1486.5648

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