ID: ALA3417694

Max Phase: Preclinical

Molecular Formula: C35H36N2O4

Molecular Weight: 548.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12

Standard InChI:  InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)

Standard InChI Key:  ZFODCXXHTZVRJL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 548.68

Molecular Weight (Monoisotopic): 548.2675

AlogP: 6.81

#Rotatable Bonds: 10

Polar Surface Area: 63.93

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.98

CX Basic pKa: 7.18

CX LogP: 4.41

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.73

References

1. Bruncko M, Wang L, Sheppard GS, Phillips DC, Tahir SK, Xue J, Erickson S, Fidanze S, Fry E, Hasvold L, Jenkins GJ, Jin S, Judge RA, Kovar PJ, Madar D, Nimmer P, Park C, Petros AM, Rosenberg SH, Smith ML, Song X, Sun C, Tao ZF, Wang X, Xiao Y, Zhang H, Tse C, Leverson JD, Elmore SW, Souers AJ..  (2015)  Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.,  58  (5): [PMID:25679114] [10.1021/jm501258m]

Source

Source(1):

• Scientific Literature