ID: ALA5276159

Max Phase: Preclinical

Molecular Formula: C38H44O11S

Molecular Weight: 708.83

Representations

Canonical SMILES:  COC(=O)[C@@]12C(=O)[C@](C)(C(=O)c3cc(S)c(OC)cc3C(=O)C=O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C38H44O11S/c1-19-14-27-34(5,12-10-26-33(3,4)28(49-20(2)41)11-13-37(26,27)18-40)38(32(46)48-9)31(45)35(6,30(44)36(19,38)7)29(43)22-16-25(50)24(47-8)15-21(22)23(42)17-39/h14-18,26-28,50H,10-13H2,1-9H3/t26-,27-,28+,34+,35-,36+,37+,38-/m1/s1

Standard InChI Key:  WHCYKXZTDUBRKC-ZYAZSTBKSA-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: 708.83

Molecular Weight (Monoisotopic): 708.2604

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 164.25

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.60

CX Basic pKa:

CX LogP: 5.28

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 1.55

References

1. Chang JL, Gan YT, Peng XG, Ouyang QX, Pei J, Ruan HL..  (2023)  Peniandranoids A-E: Meroterpenoids with Antiviral and Immunosuppressive Activity from a Penicillium sp.,  86  (1.0): [PMID:36596229] [10.1021/acs.jnatprod.2c00766]

Source

Source(1):

• Scientific Literature