(S)-N-((S)-1-(((2S,3R)-1-((2-(((4-(2-(acetamidomethyl)phenyl)-5-methyl-4H-1,2,4-triazol-3-yl)methyl)amino)-2-oxoethyl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)-2-amino-6-(dimethylamino)hexanamide

ID: ALA4456448

PubChem CID: 131953521

Max Phase: Preclinical

Molecular Formula: C30H48N10O7

Molecular Weight: 660.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCc1ccccc1-n1c(C)nnc1CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C30H48N10O7/c1-18(42)27(36-29(46)23(17-41)35-28(45)22(31)11-8-9-13-39(4)5)30(47)34-16-26(44)33-15-25-38-37-19(2)40(25)24-12-7-6-10-21(24)14-32-20(3)43/h6-7,10,12,18,22-23,27,41-42H,8-9,11,13-17,31H2,1-5H3,(H,32,43)(H,33,44)(H,34,47)(H,35,45)(H,36,46)/t18-,22+,23+,27+/m1/s1

Standard InChI Key:  RNSFKEYYXWNCOX-FFFNHMGKSA-N

Molfile:  

 
     RDKit          2D

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 45 46  1  0
 45 47  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4456448

   ---

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: 660.78

Molecular Weight (Monoisotopic): 660.3707

AlogP: -2.65

#Rotatable Bonds: 19

Polar Surface Area: 245.93

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.51

CX Basic pKa: 12.96

CX LogP: -4.80

CX LogD: -7.83

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.69

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature