ID: ALA4852223

Max Phase: Preclinical

Molecular Formula: C42H51N9O7

Molecular Weight: 793.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12

Standard InChI:  InChI=1S/C42H51N9O7/c1-26(2)31-25-44-51-37(31)47-42(58-29-19-21-49(3)22-20-29)48-41(51)43-24-27-13-15-28(16-14-27)45-34(52)12-7-5-4-6-8-23-57-33-11-9-10-30-36(33)40(56)50(39(30)55)32-17-18-35(53)46-38(32)54/h9-11,13-16,25-26,29,32H,4-8,12,17-24H2,1-3H3,(H,45,52)(H,43,47,48)(H,46,53,54)

Standard InChI Key:  GQONWBUJOKLBAV-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: 793.93

Molecular Weight (Monoisotopic): 793.3911

AlogP: 5.09

#Rotatable Bonds: 17

Polar Surface Area: 189.46

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.22

CX LogP: 4.74

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.78

References

1. Wei D, Wang H, Zeng Q, Wang W, Hao B, Feng X, Wang P, Song N, Kan W, Huang G, Zhou X, Tan M, Zhou Y, Huang R, Li J, Chen XH..  (2021)  Discovery of Potent and Selective CDK9 Degraders for Targeting Transcription Regulation in Triple-Negative Breast Cancer.,  64  (19.0): [PMID:34538051] [10.1021/acs.jmedchem.1c01350]

Source

Source(1):

• Scientific Literature