ID: ALA4789187

Max Phase: Preclinical

Molecular Formula: C51H65F2N7O8S

Molecular Weight: 974.18

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1

Standard InChI:  InChI=1S/C51H65F2N7O8S/c1-34(54-2)47(61)57-44(37-17-10-5-11-18-37)50(64)60-23-12-19-41(60)48(62)58-45(42(35-13-6-3-7-14-35)36-15-8-4-9-16-36)49(63)55-22-26-65-29-30-67-31-32-68-46-38(20-21-39(52)43(46)53)40-33-69-51(56-40)59-24-27-66-28-25-59/h3-4,6-9,13-16,20-21,33-34,37,41-42,44-45,54H,5,10-12,17-19,22-32H2,1-2H3,(H,55,63)(H,57,61)(H,58,62)/t34-,41-,44-,45-/m0/s1

Standard InChI Key:  COWHWYGOTQJCEA-BPTAFHAHSA-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: 974.18

Molecular Weight (Monoisotopic): 973.4583

AlogP: 5.43

#Rotatable Bonds: 23

Polar Surface Area: 172.69

Molecular Species: BASE

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.06

CX Basic pKa: 8.60

CX LogP: 5.95

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: -0.99

References

1. Kargbo RB..  (2021)  Modulating Androgen Receptor in the Therapeutic Intervention for Prostate Cancer and Kennedy's Disease.,  12  (5.0): [PMID:34055209] [10.1021/acsmedchemlett.1c00177]

Source

Source(1):

• Scientific Literature