ID: ALA2079784

Max Phase: Preclinical

Molecular Formula: C28H27ClKN7O4

Molecular Weight: 562.03

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H27ClN7O4.K/c1-4-5-13-24-30-26(29)25(28(38)40-18(3)39-17(2)37)36(24)16-19-9-8-12-22-20(19)14-15-35(22)23-11-7-6-10-21(23)27-31-33-34-32-27;/h6-12,14-15,18H,4-5,13,16H2,1-3H3;/q-1;+1

Standard InChI Key:  SSAMTWNRZKVBBH-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: 562.03

Molecular Weight (Monoisotopic): 561.1891

AlogP: 5.12

#Rotatable Bonds: 10

Polar Surface Area: 129.81

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.84

CX Basic pKa: 2.19

CX LogP: 6.32

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.86

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