(2S)-2-benzyl-N-[2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-2-oxo-1-(thiazol-2-ylmethyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonyl-propanamide

ID: ALA5281613

Chembl Id: CHEMBL5281613

Max Phase: Preclinical

Molecular Formula: C35H55N5O6S2

Molecular Weight: 705.99

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1nccs1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1

Standard InChI:  InChI=1S/C35H55N5O6S2/c1-25(2)20-31(41)33(42)29(22-27-12-8-5-9-13-27)37-35(44)30(23-32-36-14-19-47-32)38-34(43)28(21-26-10-6-4-7-11-26)24-48(45,46)40-17-15-39(3)16-18-40/h4,6-7,10-11,14,19,25,27-31,33,41-42H,5,8-9,12-13,15-18,20-24H2,1-3H3,(H,37,44)(H,38,43)/t28-,29+,30?,31+,33-/m1/s1

Standard InChI Key:  SWRMRRVRHGMRBA-YAQBETDZSA-N

Alternative Forms

1. Parent:

   

   ALA5281613

   ---

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: 705.99

Molecular Weight (Monoisotopic): 705.3594

AlogP: 2.83

#Rotatable Bonds: 17

Polar Surface Area: 152.17

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.34

CX Basic pKa: 6.24

CX LogP: 2.86

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: -0.36

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