(S)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-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)acetamide

ID: ALA4577491

PubChem CID: 89657555

Max Phase: Preclinical

Molecular Formula: C25H31ClN6O3S

Molecular Weight: 531.08

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31ClN6O3S/c1-15-16(2)36-25-22(15)23(18-4-6-19(26)7-5-18)29-20(24-31-30-17(3)32(24)25)14-21(33)28-9-11-35-13-12-34-10-8-27/h4-7,20H,8-14,27H2,1-3H3,(H,28,33)/t20-/m0/s1

Standard InChI Key:  WTJMHBMWPMTETL-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4577491

   (S)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-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)acetamide

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: 531.08

Molecular Weight (Monoisotopic): 530.1867

AlogP: 3.30

#Rotatable Bonds: 11

Polar Surface Area: 116.65

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 2.58

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.17

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