ID: ALA4462804

Max Phase: Preclinical

Molecular Formula: C27H29N3O5S

Molecular Weight: 507.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1

Standard InChI:  InChI=1S/C27H29N3O5S/c1-6-28-26(31)22-14-20-21(15-30(5)27(32)24(20)29-22)19-13-18(36(33,34)7-2)11-12-23(19)35-25-16(3)9-8-10-17(25)4/h8-15,29H,6-7H2,1-5H3,(H,28,31)

Standard InChI Key:  OPEBMJVHBSSVLY-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: 507.61

Molecular Weight (Monoisotopic): 507.1828

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 110.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.01

References

1. Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF..  (2020)  Discovery of N-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.,  63  (10): [PMID:32324999] [10.1021/acs.jmedchem.0c00628]

Source

Source(1):

• Scientific Literature