(2S)-6-amino-N-[(1S,5R,6S)-4-(cyclohexylmethyl)-5,6-dihydroxy-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-oxo-nonyl]-2-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-heptanamide

ID: ALA5275558

Chembl Id: CHEMBL5275558

Max Phase: Preclinical

Molecular Formula: C37H58N4O6

Molecular Weight: 654.89

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@@H](CC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1

Standard InChI:  InChI=1S/C37H58N4O6/c1-24(2)15-34(44)35(45)27(16-25-9-7-6-8-10-25)19-33(43)32(20-29-22-39-23-40-29)41-36(46)28(18-30(42)21-37(3,4)38)17-26-11-13-31(47-5)14-12-26/h11-14,22-25,27-28,32,34-35,44-45H,6-10,15-21,38H2,1-5H3,(H,39,40)(H,41,46)/t27?,28-,32-,34-,35+/m0/s1

Standard InChI Key:  XGJIQFLQIRKWDZ-AKVUPKOTSA-N

Alternative Forms

1. Parent:

   

   ALA5275558

   ---

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

Calculated Properties

Molecular Weight: 654.89

Molecular Weight (Monoisotopic): 654.4356

AlogP: 4.70

#Rotatable Bonds: 20

Polar Surface Area: 167.63

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.64

CX Basic pKa: 9.92

CX LogP: 4.09

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 0.37

References

1. Li X, Liao J, Jiang Z, Liu X, Chen S, He X, Zhu L, Duan X, Xu Z, Qi B, Guo X, Tong R, Shi J..  (2020)  A concise review of recent advances in anti-heart failure targets and its small molecules inhibitors in recent years.,  186  [PMID:31759729] [10.1016/j.ejmech.2019.111852]

Source

Source(1):

• Scientific Literature