ID: ALA4868318

Max Phase: Preclinical

Molecular Formula: C102H172N18O39S2

Molecular Weight: 2338.72

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2cc(NC(=O)CCNC(=O)[C@H](CN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CN)C(=O)NCCC(=O)Nc3cc(-c4ccc(C)c(NS(C)(=O)=O)c4)nn4c(C)nnc34)c3nnc(C)n3n2)cc1NS(C)(=O)=O

Standard InChI:  InChI=1S/C102H172N18O39S2/c1-81-7-9-85(75-87(81)117-160(5,127)128)89-77-91(99-113-111-83(3)119(99)115-89)107-95(121)11-15-105-101(125)93(79-103)109-97(123)13-17-131-19-21-133-23-25-135-27-29-137-31-33-139-35-37-141-39-41-143-43-45-145-47-49-147-51-53-149-55-57-151-59-61-153-63-65-155-67-69-157-71-73-159-74-72-158-70-68-156-66-64-154-62-60-152-58-56-150-54-52-148-50-48-146-46-44-144-42-40-142-38-36-140-34-32-138-30-28-136-26-24-134-22-20-132-18-14-98(124)110-94(80-104)102(126)106-16-12-96(122)108-92-78-90(116-120-84(4)112-114-100(92)120)86-10-8-82(2)88(76-86)118-161(6,129)130/h7-10,75-78,93-94,117-118H,11-74,79-80,103-104H2,1-6H3,(H,105,125)(H,106,126)(H,107,121)(H,108,122)(H,109,123)(H,110,124)/t93-,94-/m0/s1

Standard InChI Key:  VHJWSYBOJKKSRP-QWRUZVEOSA-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: 2338.72

Molecular Weight (Monoisotopic): 2337.1470

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Clegg MA, Theodoulou NH, Bamborough P, Chung CW, Craggs PD, Demont EH, Gordon LJ, Liwicki GM, Phillipou A, Tomkinson NCO, Prinjha RK, Humphreys PG..  (2021)  Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.,  12  (8.0): [PMID:34413961] [10.1021/acsmedchemlett.1c00294]

Source

Source(1):

• Scientific Literature