ID: ALA4211045

Max Phase: Preclinical

Molecular Formula: C61H98N18O17S5

Molecular Weight: 1515.90

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(C)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/C61H98N18O17S5/c1-9-31(6)47-59(94)73-39(48(63)83)24-98-100-26-41-55(90)71-37(22-80)52(87)70-36(19-33-21-64-28-65-33)60(95)78-15-10-12-43(78)56(91)76-46(30(4)5)58(93)75-42(27-101-99-25-40(53(88)74-41)67-45(82)20-62)54(89)69-35(18-29(2)3)51(86)66-32(7)49(84)68-34(14-17-97-8)50(85)72-38(23-81)61(96)79-16-11-13-44(79)57(92)77-47/h21,28-32,34-44,46-47,80-81H,9-20,22-27,62H2,1-8H3,(H2,63,83)(H,64,65)(H,66,86)(H,67,82)(H,68,84)(H,69,89)(H,70,87)(H,71,90)(H,72,85)(H,73,94)(H,74,88)(H,75,93)(H,76,91)(H,77,92)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1

Standard InChI Key:  KFTRADHAFRWNNK-SHJJBCCASA-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: 1515.90

Molecular Weight (Monoisotopic): 1514.5961

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