(S)-3-((S)-2-acetamido-3-phenylpropanamido)-2-oxopropyl 2-(benzyloxycarbonylamino)-4-methylpentanoate

ID: ALA4443705

Chembl Id: CHEMBL4443705

PubChem CID: 155516744

Max Phase: Preclinical

Molecular Formula: C28H35N3O7

Molecular Weight: 525.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C28H35N3O7/c1-19(2)14-25(31-28(36)38-17-22-12-8-5-9-13-22)27(35)37-18-23(33)16-29-26(34)24(30-20(3)32)15-21-10-6-4-7-11-21/h4-13,19,24-25H,14-18H2,1-3H3,(H,29,34)(H,30,32)(H,31,36)/t24-,25-/m0/s1

Standard InChI Key:  PPVZERVTBJESBS-DQEYMECFSA-N

Alternative Forms

1. Parent:

   

   ALA4443705

   ---

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: 525.60

Molecular Weight (Monoisotopic): 525.2475

AlogP: 2.30

#Rotatable Bonds: 14

Polar Surface Area: 139.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -0.20

References

1. Schmitz J, Gilberg E, Löser R, Bajorath J, Bartz U, Gütschow M..  (2019)  Cathepsin B: Active site mapping with peptidic substrates and inhibitors.,  27  (1): [PMID:30473362] [10.1016/j.bmc.2018.10.017]

Source

Source(1):

• Scientific Literature