(6S,9S)-N-(4-Methylbenzyl)-6-(2-(neopentylamino)-2-oxoethyl)-4,7-dioxo-4,5,6,7,8,9,17,18,19,20-decahydro-11,16-(metheno)benzo[q]imidazo[1,2-g][1,7,10,13]tetraazacyclooctadecine-9-carboxamide

ID: ALA4549674

PubChem CID: 155543527

Max Phase: Preclinical

Molecular Formula: C37H47N7O4

Molecular Weight: 653.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)[C@@H]2Cc3cn(c4ccccc34)CCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1

Standard InChI:  InChI=1S/C37H47N7O4/c1-25-12-14-26(15-13-25)22-39-34(46)29-20-27-23-44(31-11-7-6-10-28(27)31)18-9-5-8-17-43-19-16-38-33(43)36(48)42-30(35(47)41-29)21-32(45)40-24-37(2,3)4/h6-7,10-16,19,23,29-30H,5,8-9,17-18,20-22,24H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)(H,42,48)/t29-,30-/m0/s1

Standard InChI Key:  JZISDTOEVMXUOD-KYJUHHDHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549674

   ---

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: 653.83

Molecular Weight (Monoisotopic): 653.3690

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 139.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.31

CX Basic pKa: 2.86

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: -0.65

References

1. Yu J, Liu J, Li D, Xu L, Hong D, Chang S, Xu L, Li J, Liu T, Zhou Y..  (2019)  Exploration of novel macrocyclic dipeptide N-benzyl amides as proteasome inhibitors.,  164  [PMID:30611983] [10.1016/j.ejmech.2018.12.072]

Source

Source(1):

• Scientific Literature