ID: ALA5270282

Max Phase: Preclinical

Molecular Formula: C46H48ClF3N8O7S

Molecular Weight: 949.45

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C46H48ClF3N8O7S/c1-26-39(66-25-54-26)28-9-7-27(8-10-28)23-53-42(62)37-21-31(59)24-58(37)43(63)40(45(2,3)4)57-38(60)6-5-18-52-41(61)36-22-33(17-19-51-36)65-32-14-11-29(12-15-32)55-44(64)56-30-13-16-35(47)34(20-30)46(48,49)50/h7-17,19-20,22,25,31,37,40,59H,5-6,18,21,23-24H2,1-4H3,(H,52,61)(H,53,62)(H,57,60)(H2,55,56,64)/t31-,37-,40+/m0/s1

Standard InChI Key:  DQWLHVNWDUFZCJ-XUHBGXIGSA-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: 949.45

Molecular Weight (Monoisotopic): 948.3007

AlogP: 7.94

#Rotatable Bonds: 15

Polar Surface Area: 203.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.45

CX Basic pKa: 4.02

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.99

References

1. Si R, Liu N, Wang J, Zhang Q, Li Y, Pan X, Zhang J..  (2023)  Discovery of selective platelet-derived growth factor receptor-beta (PDGFR-β) bifunctional small-molecule degraders.,  77  [PMID:36508995] [10.1016/j.bmc.2022.117115]

Source

Source(1):

• Scientific Literature