ID: ALA4866940

Max Phase: Preclinical

Molecular Formula: C24H34F6O3

Molecular Weight: 484.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]12

Standard InChI:  InChI=1S/C24H34F6O3/c1-20-9-7-14(31)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)19(32)12-22(33,23(25,26)27)24(28,29)30/h13,15-19,32-33H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,19+,20-,21-/m0/s1

Standard InChI Key:  TUYFDXMSLBQEML-INUGWREMSA-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: 484.52

Molecular Weight (Monoisotopic): 484.2412

AlogP: 5.82

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.91

CX Basic pKa:

CX LogP: 4.89

CX LogD: 4.78

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 1.53

References

1. Castelli R, Taranto S, Furiassi L, Bozza N, Marseglia G, Ferlenghi F, Rivara S, Retini M, Bedini A, Spadoni G, Matarazzo S, Ronca R, Presta M, Mor M, Giacomini A..  (2021)  Chemical modification of NSC12 leads to a specific FGF-trap with antitumor activity in multiple myeloma.,  221  [PMID:34004471] [10.1016/j.ejmech.2021.113529]

Source

Source(1):

• Scientific Literature