ID: ALA5076625

Max Phase: Preclinical

Molecular Formula: C48H78N6O8S

Molecular Weight: 899.25

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@@H](CCC(C)(C)O)OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)CC[C@@H]12

Standard InChI:  InChI=1S/C48H78N6O8S/c1-33-12-15-38(55)29-36(33)14-13-35-9-8-19-48(5)39(16-17-40(35)48)34(2)42(18-20-47(3,4)58)62-31-37-30-54(53-52-37)22-24-60-26-28-61-27-25-59-23-21-49-44(56)11-7-6-10-43-45-41(32-63-43)50-46(57)51-45/h13-14,30,34,38-43,45,55,58H,1,6-12,15-29,31-32H2,2-5H3,(H,49,56)(H2,50,51,57)/b35-13+,36-14-/t34-,38-,39+,40-,41+,42+,43+,45+,48+/m0/s1

Standard InChI Key:  BZOGBFAAAUKBFY-UDFAFENASA-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: 899.25

Molecular Weight (Monoisotopic): 898.5602

AlogP: 6.41

#Rotatable Bonds: 26

Polar Surface Area: 178.32

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.55

References

1. Wen J, Hadden MK..  (2022)  Affinity-based protein profiling identifies vitamin D3 as a heat shock protein 70 antagonist that regulates hedgehog transduction in murine basal cell carcinoma.,  228  [PMID:34844141] [10.1016/j.ejmech.2021.114005]

Source

Source(1):

• Scientific Literature