ID: ALA4206670

Max Phase: Preclinical

Molecular Formula: C59H94N18O18S5

Molecular Weight: 1503.84

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]([C@@H](C)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/C59H94N18O18S5/c1-8-28(4)44-56(92)70-36(46(61)82)22-97-99-24-38-51(87)68-34(20-78)49(85)67-33(17-31-19-62-26-63-31)58(94)76-14-9-11-40(76)53(89)73-43(27(2)3)55(91)72-39(25-100-98-23-37(50(86)71-38)65-42(81)18-60)52(88)75-45(30(6)80)57(93)64-29(5)47(83)66-32(13-16-96-7)48(84)69-35(21-79)59(95)77-15-10-12-41(77)54(90)74-44/h19,26-30,32-41,43-45,78-80H,8-18,20-25,60H2,1-7H3,(H2,61,82)(H,62,63)(H,64,93)(H,65,81)(H,66,83)(H,67,85)(H,68,87)(H,69,84)(H,70,92)(H,71,86)(H,72,91)(H,73,89)(H,74,90)(H,75,88)/t28-,29-,30+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1

Standard InChI Key:  HAXLRMASZJYHKJ-CRTGRDDASA-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: 1503.84

Molecular Weight (Monoisotopic): 1502.5597

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