ID: ALA5209077

Max Phase: Preclinical

Molecular Formula: C42H55N7O5

Molecular Weight: 737.95

Representations

Canonical SMILES:  CN(C(=O)C1CCN(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1cccnc1

Standard InChI:  InChI=1S/C42H55N7O5/c1-42(2,3)28-44-37(50)26-36(47-41(54)49-24-21-31(22-25-49)40(53)48(4)32-16-11-23-43-27-32)39(52)46-35(20-19-29-12-6-5-7-13-29)38(51)45-34-18-10-15-30-14-8-9-17-33(30)34/h5-9,11-14,16-17,23,27,31,34-36H,10,15,18-22,24-26,28H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,54)/t34-,35+,36+/m1/s1

Standard InChI Key:  QKDPSYPADGGOQK-SBPNQFBHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 737.95

Molecular Weight (Monoisotopic): 737.4265

AlogP: 4.70

#Rotatable Bonds: 13

Polar Surface Area: 152.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.56

CX Basic pKa: 4.34

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.20

Np Likeness Score: -1.00

References

1. Cao Y, Tu Y, Fu L, Yu Q, Gao L, Zhang M, Zeng L, Zhang C, Shao J, Zhu H, Zhou Y, Li J, Zhang J..  (2022)  Metabolism guided optimization of peptidomimetics as non-covalent proteasome inhibitors for cancer treatment.,  233  [PMID:35218994] [10.1016/j.ejmech.2022.114211]

Source

Source(1):

• Scientific Literature