[(5S,8S,14S,17S,23S,25aR)-23-(4-Acetylamino-butyl)-14-(3-guanidino-propyl)-5,17-diisobutyl-24-methyl-4,7,10,13,16,19,22,25-octaoxo-tetracosahydro-3a,6,9,12,15,18,21,24-octaaza-cyclopentacyclotetracosen-8-yl]-acetic acid

ID: ALA4470642

Chembl Id: CHEMBL4470642

PubChem CID: 155534687

Max Phase: Preclinical

Molecular Formula: C40H68N12O11

Molecular Weight: 893.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C

Standard InChI:  InChI=1S/C40H68N12O11/c1-22(2)17-26-35(59)49-25(11-9-15-44-40(41)42)34(58)45-20-31(54)48-27(19-33(56)57)36(60)50-28(18-23(3)4)38(62)52-16-10-13-30(52)39(63)51(6)29(12-7-8-14-43-24(5)53)37(61)46-21-32(55)47-26/h22-23,25-30H,7-21H2,1-6H3,(H,43,53)(H,45,58)(H,46,61)(H,47,55)(H,48,54)(H,49,59)(H,50,60)(H,56,57)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1

Standard InChI Key:  UIIHYTXBJYTCBS-NXUCNJKMSA-N

Alternative Forms

1. Parent:

   

   ALA4470642

   ---

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

Calculated Properties

Molecular Weight: 893.06

Molecular Weight (Monoisotopic): 892.5131

AlogP: -2.87

#Rotatable Bonds: 15

Polar Surface Area: 343.52

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.04

CX Basic pKa: 11.44

CX LogP: -5.94

CX LogD: -5.94

Aromatic Rings: 0

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: 0.73

References

1. Reichart F, Maltsev OV, Kapp TG, Räder AFB, Weinmüller M, Marelli UK, Notni J, Wurzer A, Beck R, Wester HJ, Steiger K, Di Maro S, Di Leva FS, Marinelli L, Nieberler M, Reuning U, Schwaiger M, Kessler H..  (2019)  Selective Targeting of Integrin αvβ8 by a Highly Active Cyclic Peptide.,  62  (4): [PMID:30657681] [10.1021/acs.jmedchem.8b01588]

Source

Source(1):

• Scientific Literature