ID: ALA4176714

Max Phase: Preclinical

Molecular Formula: C65H81ClN2O6

Molecular Weight: 986.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)OCc8ccccc8)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]

Standard InChI:  InChI=1S/C65H81N2O6.ClH/c1-12-66(13-2)43-25-27-47-52(37-43)72-53-38-44(67(14-3)15-4)26-28-48(53)56(47)45-23-19-20-24-46(45)58(69)73-55-30-31-63(9)54(60(55,5)6)29-32-65(11)57(63)51(68)39-49-50-40-62(8,34-33-61(50,7)35-36-64(49,65)10)59(70)71-41-42-21-17-16-18-22-42;/h16-28,37-39,50,54-55,57H,12-15,29-36,40-41H2,1-11H3;1H/q+1;/p-1/t50-,54-,55-,57+,61+,62-,63-,64+,65+;/m0./s1

Standard InChI Key:  LZDJMJZWQFGGHB-XXADXEOPSA-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: 986.37

Molecular Weight (Monoisotopic): 985.6089

AlogP: 14.11

#Rotatable Bonds: 11

Polar Surface Area: 89.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.22

CX LogP: 10.34

CX LogD: 10.34

Aromatic Rings: 3

Heavy Atoms: 73

QED Weighted: 0.07

Np Likeness Score: 1.30

References

1. Wolfram RK, Heller L, Csuk R..  (2018)  Targeting mitochondria: Esters of rhodamine B with triterpenoids are mitocanic triggers of apoptosis.,  152  [PMID:29684707] [10.1016/j.ejmech.2018.04.031]

Source

Source(1):

• Scientific Literature