ID: ALA4207977

Max Phase: Preclinical

Molecular Formula: C59H92N18O19S5

Molecular Weight: 1517.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)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/C59H92N18O19S5/c1-7-28(4)45-57(94)71-36(46(61)83)22-98-100-24-38-53(90)69-34(20-78)50(87)68-33(16-30-19-62-26-63-30)58(95)76-13-8-10-40(76)54(91)74-44(27(2)3)56(93)73-39(25-101-99-23-37(51(88)72-38)65-42(80)18-60)52(89)67-32(17-43(81)82)49(86)64-29(5)47(84)66-31(12-15-97-6)48(85)70-35(21-79)59(96)77-14-9-11-41(77)55(92)75-45/h19,26-29,31-41,44-45,78-79H,7-18,20-25,60H2,1-6H3,(H2,61,83)(H,62,63)(H,64,86)(H,65,80)(H,66,84)(H,67,89)(H,68,87)(H,69,90)(H,70,85)(H,71,94)(H,72,88)(H,73,93)(H,74,91)(H,75,92)(H,81,82)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44+,45-/m0/s1

Standard InChI Key:  ZHYGWCVMUOCJLZ-ZYXKLSSISA-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: 1517.83

Molecular Weight (Monoisotopic): 1516.5390

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. Yu J, Zhu X, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S..  (2018)  Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist.,  61  (20): [PMID:30252466] [10.1021/acs.jmedchem.8b00967]

Source

Source(1):

• Scientific Literature