ID: ALA5203801

Max Phase: Preclinical

Molecular Formula: C47H53ClN10O7S2

Molecular Weight: 969.59

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=S)SCCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C47H53ClN10O7S2/c1-49-42(61)30-13-9-10-15-33(30)52-41-32(48)28-50-46(55-41)53-34-19-18-29(27-37(34)65-2)56-22-24-57(25-23-56)47(66)67-26-11-7-5-3-4-6-8-17-38(59)51-35-16-12-14-31-40(35)45(64)58(44(31)63)36-20-21-39(60)54-43(36)62/h9-10,12-16,18-19,27-28,36H,3-8,11,17,20-26H2,1-2H3,(H,49,61)(H,51,59)(H,54,60,62)(H2,50,52,53,55)

Standard InChI Key:  GVQQTJAEIVJFIC-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: 969.59

Molecular Weight (Monoisotopic): 968.3229

AlogP: 7.29

#Rotatable Bonds: 19

Polar Surface Area: 207.30

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 3.77

CX LogP: 9.16

CX LogD: 9.16

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -1.13

References

1. Sun Y, Wang R, Sun Y, Wang L, Xue Y, Wang J, Wu T, Yin W, Qin Q, Sun Y, Zhao D, Cheng M..  (2022)  Identification of novel and potent PROTACs targeting FAK for non-small cell lung cancer: Design, synthesis, and biological study.,  237  [PMID:35486993] [10.1016/j.ejmech.2022.114373]

Source

Source(1):

• Scientific Literature