ID: ALA36259

Max Phase: Preclinical

Molecular Formula: C23H19ClKN3O4

Molecular Weight: 437.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(-c3ccccc3C(=O)[O-])oc2c1.[K+]

Standard InChI:  InChI=1S/C23H20ClN3O4.K/c1-2-3-8-20-26-21(24)18(13-28)27(20)12-14-9-10-17-19(11-14)31-22(25-17)15-6-4-5-7-16(15)23(29)30;/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,29,30);/q;+1/p-1

Standard InChI Key:  KMPQPMOFQPJNOM-UHFFFAOYSA-M

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: 437.88

Molecular Weight (Monoisotopic): 437.1142

AlogP: 5.25

#Rotatable Bonds: 8

Polar Surface Area: 98.22

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa: 2.62

CX LogP: 4.50

CX LogD: 1.53

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.17

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