[(6R,9S,12S,18S)-9-Benzyl-6-carbamoyl-18-(3-guanidino-propyl)-7-methyl-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaaza-tricyclo[23.4.0.(0)4,(29)]nonacosa-1(29),3,25,27-tetraen-12-yl]-acetic acid

ID: ALA4447682

Chembl Id: CHEMBL4447682

PubChem CID: 155519712

Max Phase: Preclinical

Molecular Formula: C38H50N10O8

Molecular Weight: 774.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O

Standard InChI:  InChI=1S/C38H50N10O8/c1-48-29(34(39)53)18-24-20-43-33-23(12-7-13-25(24)33)11-5-6-15-30(49)45-26(14-8-16-42-38(40)41)35(54)44-21-31(50)46-27(19-32(51)52)36(55)47-28(37(48)56)17-22-9-3-2-4-10-22/h2-4,7,9-10,12-13,20,26-29,43H,5-6,8,11,14-19,21H2,1H3,(H2,39,53)(H,44,54)(H,45,49)(H,46,50)(H,47,55)(H,51,52)(H4,40,41,42)/t26-,27-,28-,29+/m0/s1

Standard InChI Key:  JQJLVAXZJTYVQY-XFTNXAEASA-N

Alternative Forms

1. Parent:

   

   ALA4447682

   ---

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: 774.88

Molecular Weight (Monoisotopic): 774.3813

AlogP: -0.70

#Rotatable Bonds: 9

Polar Surface Area: 294.79

Molecular Species: ZWITTERION

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.98

CX Basic pKa: 11.63

CX LogP: -2.65

CX LogD: -2.65

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.07

Np Likeness Score: 0.57

References

1. Kemker I, Schnepel C, Schröder DC, Marion A, Sewald N..  (2019)  Cyclization of RGD Peptides by Suzuki-Miyaura Cross-Coupling.,  62  (16): [PMID:31306009] [10.1021/acs.jmedchem.9b00360]

Source

Source(1):

• Scientific Literature