Ac-SHLGLAR-H

ID: ALA504763

PubChem CID: 44560082

Max Phase: Preclinical

Molecular Formula: C34H58N12O9

Molecular Weight: 778.91

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(=N)N

Standard InChI: InChI=1S/C34H58N12O9/c1-18(2)10-24(45-32(54)26(12-23-13-37-17-40-23)46-33(55)27(16-48)42-21(6)49)30(52)39-14-28(50)44-25(11-19(3)4)31(53)41-20(5)29(51)43-22(15-47)8-7-9-38-34(35)36/h13,15,17-20,22,24-27,48H,7-12,14,16H2,1-6H3,(H,37,40)(H,39,52)(H,41,53)(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,55)(H4,35,36,38)/t20-,22-,24-,25-,26-,27-/m0/s1

Standard InChI Key: YFIGAXMKNSOTJL-XHGYJTEYSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 778.91	Molecular Weight (Monoisotopic): 778.4450	AlogP: -3.44	#Rotatable Bonds: 25
Polar Surface Area: 331.58	Molecular Species: BASE	HBA: 11	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.41	CX Basic pKa: 11.71	CX LogP: -5.66	CX LogD: -7.40
Aromatic Rings: 1	Heavy Atoms: 55	QED Weighted: 0.02	Np Likeness Score: 0.19

References

1. Le GT, Abbenante G, Fairlie DP.. (2007) Profiling the enzymatic properties and inhibition of human complement factor B., 282 (48): [PMID:17921140] [10.1074/jbc.m705646200]
2. Iyer A, Xu W, Reid RC, Fairlie DP.. (2018) Chemical Approaches to Modulating Complement-Mediated Diseases., 61 (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882]

Ac-SHLGLAR-H

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source