(S)-14-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2,13-dioxo-6,9-dioxa-3,12-diazatetradecane-1-sulfonic acid

ID: ALA4576135

PubChem CID: 155564455

Max Phase: Preclinical

Molecular Formula: C27H33ClN6O7S2

Molecular Weight: 653.18

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H33ClN6O7S2/c1-16-17(2)42-27-24(16)25(19-4-6-20(28)7-5-19)31-21(26-33-32-18(3)34(26)27)14-22(35)29-8-10-40-12-13-41-11-9-30-23(36)15-43(37,38)39/h4-7,21H,8-15H2,1-3H3,(H,29,35)(H,30,36)(H,37,38,39)/t21-/m0/s1

Standard InChI Key:  ITOTWAQMJPBHEG-NRFANRHFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576135

   ---

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: 653.18

Molecular Weight (Monoisotopic): 652.1541

AlogP: 2.34

#Rotatable Bonds: 14

Polar Surface Area: 174.10

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.18

CX Basic pKa: 4.32

CX LogP: 0.18

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.10

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