benzyl (S)-1-((S)-1-((S)-2-((S)-1-guanidino-5-oxoheptan-4-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate

ID: ALA4564313

Chembl Id: CHEMBL4564313

PubChem CID: 155559710

Max Phase: Preclinical

Molecular Formula: C32H51N7O6

Molecular Weight: 629.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C32H51N7O6/c1-6-26(40)23(14-10-16-35-31(33)34)36-29(42)25-15-11-17-39(25)30(43)27(21(4)5)38-28(41)24(18-20(2)3)37-32(44)45-19-22-12-8-7-9-13-22/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H,36,42)(H,37,44)(H,38,41)(H4,33,34,35)/t23-,24-,25-,27-/m0/s1

Standard InChI Key:  QVGZSUPAPQXRIF-XLXZRNDBSA-N

Alternative Forms

1. Parent:

   

   ALA4564313

   ---

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: 629.80

Molecular Weight (Monoisotopic): 629.3901

AlogP: 2.19

#Rotatable Bonds: 17

Polar Surface Area: 195.81

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.25

CX Basic pKa: 11.82

CX LogP: 2.13

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: -0.14

References

1. Hatcher JM, Du G, Fontán L, Us I, Qiao Q, Chennamadhavuni S, Shao J, Wu H, Melnick A, Gray NS, Scott DA..  (2019)  Peptide-based covalent inhibitors of MALT1 paracaspase.,  29  (11): [PMID:30954428] [10.1016/j.bmcl.2019.03.046]

Source

Source(1):

• Scientific Literature