ID: ALA5094255

Max Phase: Preclinical

Molecular Formula: C46H57BF2IN7O8

Molecular Weight: 1011.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCn3cc(CN4C(=O)C5CC=C([C@@H]6C[C@@H](OC(=O)CI)[C@]7(C)[C@H](C)CC[C@]8(C[C@H](O)C(=O)[C@]87O)[C@H]6C)CC5C4=O)nn3)n1[B-]2(F)F

Standard InChI:  InChI=1S/C46H57BF2IN7O8/c1-25-17-27(3)56-36(25)19-32-9-8-31(57(32)47(56,48)49)10-12-39(59)51-15-6-16-54-23-30(52-53-54)24-55-42(62)33-11-7-29(18-35(33)43(55)63)34-20-38(65-40(60)22-50)44(5)26(2)13-14-45(28(34)4)21-37(58)41(61)46(44,45)64/h7-9,17,19,23,26,28,33-35,37-38,58,64H,6,10-16,18,20-22,24H2,1-5H3,(H,51,59)/t26-,28+,33?,34-,35?,37+,38-,44+,45+,46-/m1/s1

Standard InChI Key:  YMWXRTBYYCUDJF-MNEDRBSISA-N

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: 1011.71

Molecular Weight (Monoisotopic): 1011.3374

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2020)  Compounds that induce ferroptic cell death, 

Source

Source(1):

• Patent Bioactivity Data