ID: ALA433230

Max Phase: Preclinical

Molecular Formula: C24H23N7O2

Molecular Weight: 441.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ncc(C(=O)O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1

Standard InChI:  InChI=1S/C24H23N7O2/c1-2-3-11-22-25-14-21(24(32)33)31(22)15-16-7-6-10-19-17(16)12-13-30(19)20-9-5-4-8-18(20)23-26-28-29-27-23/h4-10,12-14H,2-3,11,15H2,1H3,(H,32,33)(H,26,27,28,29)

Standard InChI Key:  WDXNHTUFJUBAOM-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: 441.50

Molecular Weight (Monoisotopic): 441.1913

AlogP: 4.10

#Rotatable Bonds: 8

Polar Surface Area: 114.51

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.94

CX Basic pKa: 5.88

CX LogP: 3.44

CX LogD: 1.53

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.15

References

1. Poss MA, Gu Z, Ryono DE, Reid JA, Sieber-McMaster E, Spitzmiller ER, Dejneka T, Dickinson KE, Williams SB, Moreland S, Delaney CL, Bird J, Waldron TL, Schaeffer TR, Hedberg S, Petrillo EW.  (1994)  1,4-substituted indoles: a potent and selective class of angiostensin II receptor antagonists,  4  (1): [10.1016/S0960-894X(01)81137-9]

Source

Source(1):

• Scientific Literature