(2R,3R)-3-(2,4-difluorophenyl)-N1-((S,Z)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-(3,3,3-trifluoropropyl)succinamide

ID: ALA3410169

Chembl Id: CHEMBL3410169

PubChem CID: 118732191

Max Phase: Preclinical

Molecular Formula: C29H25F5N4O3

Molecular Weight: 572.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C29H25F5N4O3/c1-38-22-10-6-5-9-19(22)24(16-7-3-2-4-8-16)36-26(28(38)41)37-27(40)20(13-14-29(32,33)34)23(25(35)39)18-12-11-17(30)15-21(18)31/h2-12,15,20,23,26H,13-14H2,1H3,(H2,35,39)(H,37,40)/t20-,23+,26-/m1/s1

Standard InChI Key:  XMSPXAZZQLYGPP-UVWWXKGLSA-N

Alternative Forms

1. Parent:

   

   ALA3410169

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.53

Molecular Weight (Monoisotopic): 572.1847

AlogP: 4.45

#Rotatable Bonds: 8

Polar Surface Area: 104.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: -0.48

References

1. Shan W, Balog A, Quesnelle C, Gill P, Han WC, Norris D, Mandal S, Thiruvenkadam R, Gona KB, Thiyagarajan K, Kandula S, McGlinchey K, Menard K, Wen ML, Rose A, White R, Guarino V, Shen DR, Cvijic ME, Ranasinghe A, Dai J, Zhang Y, Wu DR, Mathur A, Rampulla R, Trainor G, Hunt JT, Vite GD, Westhouse R, Lee FY, Gavai AV..  (2015)  BMS-871: a novel orally active pan-Notch inhibitor as an anticancer agent.,  25  (9): [PMID:25857941] [10.1016/j.bmcl.2015.03.038]

Source

Source(1):

• Scientific Literature