ID: ALA4746142

Max Phase: Preclinical

Molecular Formula: C58H91N17O12S2

Molecular Weight: 1282.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C

Standard InChI:  InChI=1S/C58H91N17O12S2/c1-32(2)25-39(69-53(83)44-17-11-22-74(44)55(85)38(19-24-89-5)67-48(78)36(59)30-88)50(80)68-40(27-35-28-63-31-65-35)51(81)71-42(29-76)52(82)66-37(15-9-20-64-58(61)62)49(79)72-46(33(3)4)57(87)75-23-12-18-45(75)54(84)70-41(26-34-13-7-6-8-14-34)56(86)73-21-10-16-43(73)47(60)77/h6-8,13-14,28,31-33,36-46,76,88H,9-12,15-27,29-30,59H2,1-5H3,(H2,60,77)(H,63,65)(H,66,82)(H,67,78)(H,68,80)(H,69,83)(H,70,84)(H,71,81)(H,72,79)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  SUWXGFJVTBICKW-HDKAIKTRSA-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: 1282.61

Molecular Weight (Monoisotopic): 1281.6475

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. Wang C,Xiong M,Yang C,Yang D,Zheng J,Fan Y,Wang S,Gai Y,Lan X,Chen H,Zheng L,Huang K.  (2020)  PEGylated and Acylated Elabela Analogues Show Enhanced Receptor Binding, Prolonged Stability, and Remedy of Acute Kidney Injury.,  63  (24.0): [PMID:33290073] [10.1021/acs.jmedchem.0c01913]

Source

Source(1):

• Scientific Literature