Tert-butyl (S)-(2-(2-(2-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)ethoxy)ethoxy)ethyl)carbamate

ID: ALA4436481

PubChem CID: 142535938

Max Phase: Preclinical

Molecular Formula: C30H39ClN6O5S

Molecular Weight: 631.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C30H39ClN6O5S/c1-18-19(2)43-28-25(18)26(21-7-9-22(31)10-8-21)34-23(27-36-35-20(3)37(27)28)17-24(38)32-11-13-40-15-16-41-14-12-33-29(39)42-30(4,5)6/h7-10,23H,11-17H2,1-6H3,(H,32,38)(H,33,39)/t23-/m0/s1

Standard InChI Key:  LMYKZDUQLVXDIX-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4436481

   ---

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: 631.20

Molecular Weight (Monoisotopic): 630.2391

AlogP: 4.86

#Rotatable Bonds: 12

Polar Surface Area: 128.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.32

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.18

References

1. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A..  (2019)  Controlling cellular distribution of drugs with permeability modifying moieties.,  10  (6): [PMID:31303996] [10.1039/C8MD00412A]

Source

Source(1):

• Scientific Literature