ID: ALA5277669

Max Phase: Preclinical

Molecular Formula: C52H65N3O8P+

Molecular Weight: 891.08

Representations

Canonical SMILES:  CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

Standard InChI:  InChI=1S/C52H64N3O8P/c1-35-31-42-47(54-29-18-7-8-19-30-64(39-22-12-9-13-23-39,40-24-14-10-15-25-40)41-26-16-11-17-27-41)44(56)34-43(49(42)58)55-51(59)36(2)21-20-28-45(61-5)50(63-52(53)60)38(4)33-37(3)48(57)46(32-35)62-6/h9-17,20-28,33-35,37,45-46,48,50,57H,7-8,18-19,29-32H2,1-6H3,(H3-,53,54,55,56,58,59,60)/p+1/b28-20+,36-21+,38-33+/t35-,37+,45+,46+,48-,50+/m1/s1

Standard InChI Key:  OAUJLFPWRFHSNE-QOTBBMECSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 891.08

Molecular Weight (Monoisotopic): 890.4504

AlogP: 6.91

#Rotatable Bonds: 14

Polar Surface Area: 166.28

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.78

CX Basic pKa:

CX LogP: 7.76

CX LogD: 7.76

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: 1.60

References

1. Kang S, Kang BH..  (2022)  Structure, Function, and Inhibitors of the Mitochondrial Chaperone TRAP1.,  65  (24.0): [PMID:36507721] [10.1021/acs.jmedchem.2c01633]

Source

Source(1):

• Scientific Literature