ID: ALA125231

Max Phase: Preclinical

Molecular Formula: C33H37BrClN5O6S

Molecular Weight: 747.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1Cl

Standard InChI:  InChI=1S/C33H37BrClN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)

Standard InChI Key:  ZKJPLGJFGCDALG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 747.11

Molecular Weight (Monoisotopic): 745.1336

AlogP: 7.07

#Rotatable Bonds: 11

Polar Surface Area: 141.39

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.91

CX Basic pKa:

CX LogP: 8.09

CX LogD: 7.14

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.40

References

1. Chang LL, Ashton WT, Flanagan KL, Chen TB, O'Malley SS, Zingaro GJ, Kivlighn SD, Siegl PK, Lotti VJ, Chang RS..  (1995)  Potent and orally active angiotensin II receptor antagonists with equal affinity for human AT1 and AT2 subtypes.,  38  (19): [PMID:7562905] [10.1021/jm00019a004]

2. Sharma MC, Kohli DV.  (2012)  Insight into the structural requirement of aryltriazolinone derivatives as angiotensin II AT1 receptor: 2D and 3D-QSAR k-Nearest Neighbor Molecular Field Analysis approach,  21  (10): [10.1007/s00044-011-9815-x]

Source

Source(1):

• Scientific Literature