ID: ALA4170540

Max Phase: Preclinical

Molecular Formula: C49H61N5O7

Molecular Weight: 832.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C49H61N5O7/c1-48-19-15-34(28-33(48)9-10-35-38-12-11-37(49(38,2)20-16-39(35)48)31-8-7-30-17-21-50-29-32(30)27-31)53(3)43(56)18-23-60-25-26-61-24-22-51-40-6-4-5-36-44(40)47(59)54(46(36)58)41-13-14-42(55)52-45(41)57/h4-8,17,21,27,29,33-35,37-39,41,51H,9-16,18-20,22-26,28H2,1-3H3,(H,52,55,57)/t33-,34-,35-,37+,38-,39-,41?,48-,49+/m0/s1

Standard InChI Key:  HQBAVLKUBWVLAK-BDGXNBDASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 832.05

Molecular Weight (Monoisotopic): 831.4571

AlogP: 7.12

#Rotatable Bonds: 13

Polar Surface Area: 147.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 5.38

CX LogP: 5.55

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: 0.19

References

1. Hatcher JM, Wang ES, Johannessen L, Kwiatkowski N, Sim T, Gray NS..  (2018)  Development of Highly Potent and Selective Steroidal Inhibitors and Degraders of CDK8.,  9  (6): [PMID:29937979] [10.1021/acsmedchemlett.8b00011]

Source

Source(1):

• Scientific Literature