ID: ALA5193707

Max Phase: Preclinical

Molecular Formula: C50H59Cl2N7O8S

Molecular Weight: 989.04

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H59Cl2N7O8S/c1-31-46(68-30-55-31)34-10-7-32(8-11-34)26-54-48(63)41-25-37(60)28-59(41)49(64)47(50(2,3)4)57-44(61)15-17-65-18-19-66-20-21-67-42-14-12-35(40-29-58-16-5-6-43(58)56-40)24-36(42)27-53-45(62)23-33-9-13-38(51)39(52)22-33/h7-14,22,24,29-30,37,41,47,60H,5-6,15-21,23,25-28H2,1-4H3,(H,53,62)(H,54,63)(H,57,61)/t37-,41+,47-/m1/s1

Standard InChI Key:  KUOHKJIOVPXKOP-AWWHSMTCSA-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: 989.04

Molecular Weight (Monoisotopic): 987.3523

AlogP: 6.71

#Rotatable Bonds: 21

Polar Surface Area: 186.24

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.46

CX Basic pKa: 5.92

CX LogP: 4.80

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -0.95

References

1. Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S..  (2021)  Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders.,  64  (15.0): [PMID:33980013] [10.1021/acs.jmedchem.1c00146]

Source

Source(1):

• Scientific Literature