ID: ALA4524049

Max Phase: Preclinical

Molecular Formula: C25H20F3N7Na2O2

Molecular Weight: 509.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Na+].[Na+]

Standard InChI:  InChI=1S/C25H22F3N7O2.2Na/c1-2-3-11-20-29-22(25(26,27)28)21(24(36)37)35(20)14-15-7-6-10-18-16(15)12-13-34(18)19-9-5-4-8-17(19)23-30-32-33-31-23;;/h4-10,12-13H,2-3,11,14H2,1H3,(H2,30,31,32,33,36,37);;/q;2*+1/p-2

Standard InChI Key:  UQPUWNAFGBQQBH-UHFFFAOYSA-L

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

Properties

Molecular Weight: 509.49

Molecular Weight (Monoisotopic): 509.1787

AlogP: 5.12

#Rotatable Bonds: 8

Polar Surface Area: 114.51

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.37

CX Basic pKa: 1.95

CX LogP: 5.79

CX LogD: 1.41

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.25

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