ID: ALA5183989

Max Phase: Preclinical

Molecular Formula: C40H39NO5S

Molecular Weight: 645.82

Representations

Canonical SMILES:  CC(C)(C)OC(=O)C1C(c2ccccc2)(c2ccccc2)C12C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]12

Standard InChI:  InChI=1S/C40H39NO5S/c1-37(2,3)46-33(42)31-39(28-22-14-8-15-23-28,29-24-16-9-17-25-29)40(31)35(44)41-32(38(4,5)47-36(40)41)34(43)45-30(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h6-25,30-32,36H,1-5H3/t31?,32-,36+,40?/m0/s1

Standard InChI Key:  TWMAAEBLVVHZPL-AAWJODHASA-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: 645.82

Molecular Weight (Monoisotopic): 645.2549

AlogP: 7.33

#Rotatable Bonds: 7

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.82

CX LogD: 7.82

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: 0.15

References

1. Yang J, Wang Y, Guan W, Su W, Li G, Zhang S, Yao H..  (2022)  Spiral molecules with antimalarial activities: A review.,  237  [PMID:35461019] [10.1016/j.ejmech.2022.114361]

Source

Source(1):

• Scientific Literature