(S)-5-(1-(2-((3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoropyridin-4-yl)amino)-2-oxoethyl)-4-oxo-4,6,7,8,9,10-hexahydro-1H-pyrrolo[2',3':4,5]pyrimido[1,2-a]azepin-3-yl)-3,4-difluoro-2-hydroxybenzamide

ID: ALA5272054

Chembl Id: CHEMBL5272054

Max Phase: Preclinical

Molecular Formula: C31H32ClF3N8O4

Molecular Weight: 673.10

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCCC4)c(Cl)c(F)n1

Standard InChI:  InChI=1S/C31H32ClF3N8O4/c1-15-12-40(2)8-9-42(15)21-11-19(24(32)28(35)38-21)37-22(44)14-41-13-18(16-10-17(29(36)46)27(45)26(34)25(16)33)23-30(41)39-20-6-4-3-5-7-43(20)31(23)47/h10-11,13,15,45H,3-9,12,14H2,1-2H3,(H2,36,46)(H,37,38,44)/t15-/m0/s1

Standard InChI Key:  WVAPBIZHYDNDKJ-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5272054

   ---

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

Calculated Properties

Molecular Weight: 673.10

Molecular Weight (Monoisotopic): 672.2187

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 151.61

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.30

CX Basic pKa: 7.61

CX LogP: 3.34

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: -1.08

References

1. Mamai A, Chau AM, Wilson BJ, Watson ID, Joseph BB, Subramanian PR, Morshed MM, Morin JA, Prakesch MA, Lu T, Connolly P, Kuntz DA, Pomroy NC, Poda G, Nguyen K, Marcellus R, Strathdee G, Theriault B, Subramaniam R, Mohammed M, Abibi A, Chan M, Winston J, Kiyota T, Undzys E, Aman A, Austin N, Du Jardin M, Packman K, Phillippar U, Attar R, Edwards J, O'Meara J, Uehling DE, Al-Awar R, Privé GG, Isaac MB..  (2023)  Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.,  14  (2.0): [PMID:36793435] [10.1021/acsmedchemlett.2c00502]

Source

Source(1):

• Scientific Literature