ID: ALA4204149

Max Phase: Preclinical

Molecular Formula: C60H94N18O19S5

Molecular Weight: 1531.85

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](CCC(=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/C60H94N18O19S5/c1-7-29(4)46-58(95)72-37(47(62)84)23-99-101-25-39-54(91)70-35(21-79)51(88)69-34(18-31-20-63-27-64-31)59(96)77-15-8-10-41(77)55(92)75-45(28(2)3)57(94)74-40(26-102-100-24-38(52(89)73-39)66-43(81)19-61)53(90)68-32(12-13-44(82)83)49(86)65-30(5)48(85)67-33(14-17-98-6)50(87)71-36(22-80)60(97)78-16-9-11-42(78)56(93)76-46/h20,27-30,32-42,45-46,79-80H,7-19,21-26,61H2,1-6H3,(H2,62,84)(H,63,64)(H,65,86)(H,66,81)(H,67,85)(H,68,90)(H,69,88)(H,70,91)(H,71,87)(H,72,95)(H,73,89)(H,74,94)(H,75,92)(H,76,93)(H,82,83)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1

Standard InChI Key:  JSHLVPHPAJFVPY-IXSVIWPTSA-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: 1531.85

Molecular Weight (Monoisotopic): 1530.5546

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