ID: ALA4593423

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S3

Molecular Weight: 487.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C2=N[C@H]([C@@H]3SC[C@H]4[C@@H]5SC[C@](C)(C(=O)N43)N5C)CS2)c(O)c2ccccc12

Standard InChI:  InChI=1S/C23H25N3O3S3/c1-23-11-32-21(25(23)2)16-10-31-20(26(16)22(23)28)15-9-30-19(24-15)14-8-17(29-3)12-6-4-5-7-13(12)18(14)27/h4-8,15-16,20-21,27H,9-11H2,1-3H3/t15-,16-,20-,21-,23+/m0/s1

Standard InChI Key:  YMNOSVQKCORTHR-PPTDRBDUSA-N

Molecule Features

Natural Product: Yes

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: 487.67

Molecular Weight (Monoisotopic): 487.1058

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 65.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.70

CX Basic pKa: 4.74

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: 0.52

References

1. Shaaban KA, Shaaban M, Rahman H, Grün-Wollny I, Kämpfer P, Kelter G, Fiebig HH, Laatsch H..  (2019)  Karamomycins A-C: 2-Naphthalen-2-yl-thiazoles from Nonomuraea endophytica.,  82  (4): [PMID:30907593] [10.1021/acs.jnatprod.8b00928]

Source

Source(1):

• Scientific Literature