ID: ALA4092192

Max Phase: Preclinical

Molecular Formula: C56H92N16O18S5

Molecular Weight: 1437.78

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](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C56H92N16O18S5/c1-8-27(4)42-54(88)66-34(43(58)77)22-92-94-24-36-49(83)64-32(20-74)47(81)60-29(6)55(89)71-15-9-13-38(71)51(85)69-41(26(2)3)53(87)68-37(25-95-93-23-35(48(82)67-36)61-40(76)18-57)50(84)63-31(19-73)46(80)59-28(5)44(78)62-30(12-11-17-91-7)45(79)65-33(21-75)56(90)72-16-10-14-39(72)52(86)70-42/h26-39,41-42,73-75H,8-25,57H2,1-7H3,(H2,58,77)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,84)(H,64,83)(H,65,79)(H,66,88)(H,67,82)(H,68,87)(H,69,85)(H,70,86)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1

Standard InChI Key:  ZTATWAZNWYWBQD-DQLPHRTQSA-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: 1437.78

Molecular Weight (Monoisotopic): 1436.5379

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. Wu Y, Zhangsun D, Zhu X, Kaas Q, Zhangsun M, Harvey PJ, Craik DJ, McIntosh JM, Luo S..  (2017)  α-Conotoxin [S9A]TxID Potently Discriminates between α3β4 and α6/α3β4 Nicotinic Acetylcholine Receptors.,  60  (13): [PMID:28603989] [10.1021/acs.jmedchem.7b00546]

Source

Source(1):

• Scientific Literature