N-((3-(4-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-6-morpholino-1,3,5-triazin-2-yl)-1-hydroxy-6,9,12-trioxa-3-azatetradecan-14-yl)oxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide

ID: ALA5089694

Chembl Id: CHEMBL5089694

PubChem CID: 163408818

Max Phase: Preclinical

Molecular Formula: C38H41F5IN9O7

Molecular Weight: 957.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F

Standard InChI:  InChI=1S/C38H41F5IN9O7/c39-26-7-6-25(32(31(26)41)45-28-8-5-24(44)23-27(28)40)35(55)50-60-22-21-59-20-19-58-18-17-57-16-10-51(9-13-54)36-47-37(52-11-14-56-15-12-52)49-38(48-36)53-30-4-2-1-3-29(30)46-34(53)33(42)43/h1-8,23,33,45,54H,9-22H2,(H,50,55)

Standard InChI Key:  VAPPIXLSHDYSCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5089694

   ---

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

Calculated Properties

Molecular Weight: 957.70

Molecular Weight (Monoisotopic): 957.2094

AlogP: 4.96

#Rotatable Bonds: 22

Polar Surface Area: 170.48

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.98

CX Basic pKa: 5.87

CX LogP: 7.89

CX LogD: 7.88

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -1.50

References

1. Van Dort ME, Jang Y, Bonham CA, Heist K, Palagama DSW, McDonald L, Zhang EZ, Chenevert TL, Luker GD, Ross BD..  (2022)  Structural effects of morpholine replacement in ZSTK474 on Class I PI3K isoform inhibition: Development of novel MEK/PI3K bifunctional inhibitors.,  229  [PMID:34802837] [10.1016/j.ejmech.2021.113996]

Source

Source(1):

• Scientific Literature