ID: ALA4214003

Max Phase: Preclinical

Molecular Formula: C58H92N18O17S5

Molecular Weight: 1473.82

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](CCSC)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/C58H92N18O17S5/c1-8-28(4)44-56(91)70-36(45(60)80)22-95-97-25-39-52(87)68-34(20-77)49(84)67-33(17-31-19-61-26-62-31)57(92)75-14-9-11-40(75)53(88)73-43(27(2)3)55(90)72-38(24-98-96-23-37(51(86)71-39)65-42(79)18-59)50(85)64-29(5)46(81)63-30(6)47(82)66-32(13-16-94-7)48(83)69-35(21-78)58(93)76-15-10-12-41(76)54(89)74-44/h19,26-30,32-41,43-44,77-78H,8-18,20-25,59H2,1-7H3,(H2,60,80)(H,61,62)(H,63,81)(H,64,85)(H,65,79)(H,66,82)(H,67,84)(H,68,87)(H,69,83)(H,70,91)(H,71,86)(H,72,90)(H,73,88)(H,74,89)/t28-,29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1

Standard InChI Key:  MDBOMZXVBCMPLL-JXBBXVLESA-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: 1473.82

Molecular Weight (Monoisotopic): 1472.5491

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