ID: ALA5286907

Max Phase: Preclinical

Molecular Formula: C49H71N9O13S

Molecular Weight: 1026.22

Representations

Canonical SMILES:  CC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C49H71N9O13S/c1-27(2)24-38(60)52-33(14-11-22-51-49(50)69)43(63)56-41-29(5)71-48(68)40(28(3)4)55-44(64)36(25-31-15-17-32(59)18-16-31)57(6)47(67)37(26-30-12-9-8-10-13-30)58-39(61)20-19-35(46(58)66)54-42(62)34(53-45(41)65)21-23-72(7)70/h8-10,12-13,15-18,27-29,33-37,39-41,59,61H,11,14,19-26H2,1-7H3,(H,52,60)(H,53,65)(H,54,62)(H,55,64)(H,56,63)(H3,50,51,69)/t29-,33+,34+,35+,36+,37+,39-,40+,41+,72?/m1/s1

Standard InChI Key:  NKODUKYQRMKYIO-OFAVMFQXSA-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: 1026.22

Molecular Weight (Monoisotopic): 1025.4892

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Park J, Kim J, Hwang S, Oh D, Du YE, Nam SJ, Park HG, Lee MJ, Oh DC..  (2023)  Sadopeptins A and B, Sulfoxide- and Piperidone-Containing Cyclic Heptapeptides with Proteasome Inhibitory Activity from a Streptomyces sp.,  86  (3): [PMID:36921317] [10.1021/acs.jnatprod.2c00978]

Source

Source(1):

• Scientific Literature