ID: ALA287065

Max Phase: Preclinical

Molecular Formula: C24H24LiN3O3

Molecular Weight: 403.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ncc(CO)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)[O-])c1.[Li+]

Standard InChI:  InChI=1S/C24H25N3O3.Li/c1-2-3-8-23-25-14-19(16-28)27(23)15-17-9-10-21-18(13-17)11-12-26(21)22-7-5-4-6-20(22)24(29)30;/h4-7,9-14,28H,2-3,8,15-16H2,1H3,(H,29,30);/q;+1/p-1

Standard InChI Key:  NKPDAVRBHOQBBC-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: 403.48

Molecular Weight (Monoisotopic): 403.1896

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 80.28

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.59

CX Basic pKa: 6.41

CX LogP: 3.01

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.93

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