ID: ALA3237590

Max Phase: Preclinical

Molecular Formula: C26H22N8O8

Molecular Weight: 574.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C26H22N8O8/c35-25-21-7-2-1-6-20(21)22(27-28-25)15-17-4-3-5-18(14-17)26(36)30-10-12-31(13-11-30)34(41)29-42-24-9-8-19(32(37)38)16-23(24)33(39)40/h1-9,14,16H,10-13,15H2,(H,28,35)/b34-29-

Standard InChI Key:  UMSGZRMQPSIHHW-BNIPGBBVSA-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: 574.51

Molecular Weight (Monoisotopic): 574.1561

AlogP: 2.96

#Rotatable Bonds: 8

Polar Surface Area: 203.24

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.83

CX Basic pKa:

CX LogP: 0.17

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -1.18

References

1. Maciag AE, Holland RJ, Kim Y, Kumari V, Luthers CE, Sehareen WS, Biswas D, Morris NL, Ji X, Anderson LM, Saavedra JE, Keefer LK..  (2014)  Nitric oxide (NO) releasing poly ADP-ribose polymerase 1 (PARP-1) inhibitors targeted to glutathione S-transferase P1-overexpressing cancer cells.,  57  (6): [PMID:24521039] [10.1021/jm401550d]

Source

Source(1):

• Scientific Literature