ID: ALA5266370

Max Phase: Preclinical

Molecular Formula: C45H52ClF2N9O5S

Molecular Weight: 904.48

Representations

Canonical SMILES:  CN1C(=O)CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C1=O

Standard InChI:  InChI=1S/C45H52ClF2N9O5S/c1-53-40(58)14-13-38(44(53)61)57-29-36-34(43(57)60)7-6-8-39(36)63-26-5-3-2-4-19-54-22-24-55(25-23-54)32-16-20-56(21-17-32)41-35(37-15-18-50-52-37)27-30(28-49-41)42(59)51-31-9-11-33(12-10-31)62-45(46,47)48/h6-12,15,18,27-28,32,38H,2-5,13-14,16-17,19-26,29H2,1H3,(H,50,52)(H,51,59)

Standard InChI Key:  KALAGEFCDQAROE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 904.48

Molecular Weight (Monoisotopic): 903.3469

AlogP: 6.93

#Rotatable Bonds: 16

Polar Surface Area: 147.31

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.76

CX Basic pKa: 8.55

CX LogP: 6.18

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: -1.28

References

1. Liu H, Mi Q, Ding X, Lin C, Liu L, Ren C, Shen S, Shao Y, Chen J, Zhou Y, Ji L, Zhang H, Bai F, Yang X, Yin Q, Jiang B..  (2022)  Discovery and characterization of novel potent BCR-ABL degraders by conjugating allosteric inhibitor.,  244  [PMID:36306539] [10.1016/j.ejmech.2022.114810]

Source

Source(1):

• Scientific Literature