ID: ALA4798481

Max Phase: Preclinical

Molecular Formula: C48H55FN12O5

Molecular Weight: 899.04

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C48H55FN12O5/c49-32-9-11-33(12-10-32)52-48-54-39-28-51-42(26-36(39)45(57-48)60-20-17-31(30-62)18-21-60)55-41-15-13-34(27-50-41)59-24-22-58(23-25-59)19-4-2-1-3-8-43(63)53-38-7-5-6-35-37(38)29-61(47(35)66)40-14-16-44(64)56-46(40)65/h5-7,9-13,15,26-28,31,40,62H,1-4,8,14,16-25,29-30H2,(H,53,63)(H,50,51,55)(H,52,54,57)(H,56,64,65)

Standard InChI Key:  FFVKASNNDQLIDU-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: 899.04

Molecular Weight (Monoisotopic): 898.4402

AlogP: 5.73

#Rotatable Bonds: 16

Polar Surface Area: 201.15

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.32

CX LogP: 5.24

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -1.01

References

1. Zhang H,Zhao HY,Xi XX,Liu YJ,Xin M,Mao S,Zhang JJ,Lu AX,Zhang SQ.  (2020)  Discovery of potent epidermal growth factor receptor (EGFR) degraders by proteolysis targeting chimera (PROTAC).,  189  [PMID:31951960] [10.1016/j.ejmech.2020.112061]

2. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ..  (2022)  Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands.,  65  (6.0): [PMID:35254067] [10.1021/acs.jmedchem.1c01827]

Source

Source(1):

• Scientific Literature