ID: ALA4643109

Max Phase: Preclinical

Molecular Formula: C40H45N7O10

Molecular Weight: 783.84

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)CC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C40H45N7O10/c1-45(21-24-18-33(55-4)27(19-32(24)54-3)29-22-46(2)38(51)28-20-41-11-10-25(28)29)23-35(49)43-13-15-57-17-16-56-14-12-42-30-7-5-6-26-36(30)40(53)47(39(26)52)31-8-9-34(48)44-37(31)50/h5-7,10-11,18-20,22,31,42H,8-9,12-17,21,23H2,1-4H3,(H,43,49)(H,44,48,50)

Standard InChI Key:  JNXQAGVEBBLAMW-UHFFFAOYSA-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: 783.84

Molecular Weight (Monoisotopic): 783.3228

AlogP: 1.71

#Rotatable Bonds: 18

Polar Surface Area: 199.73

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.17

CX LogP: 0.16

CX LogD: 0.13

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.75

References

1. Clegg MA, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Leveridge M, Lindon M, Liwicki GM, Michon AM, Molnar J, Rioja I, Soden PE, Theodoulou NH, Werner T, Tomkinson NCO, Prinjha RK, Humphreys PG..  (2020)  Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.,  63  (11): [PMID:32410449] [10.1021/acs.jmedchem.0c00075]

Source

Source(1):

• Scientific Literature