ID: ALA5267744

Max Phase: Preclinical

Molecular Formula: C48H69N9O13S

Molecular Weight: 1012.20

Representations

Canonical SMILES:  CCCC(=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/C48H69N9O13S/c1-7-12-37(59)51-32(15-11-23-50-48(49)68)42(62)55-40-28(4)70-47(67)39(27(2)3)54-43(63)35(25-30-16-18-31(58)19-17-30)56(5)46(66)36(26-29-13-9-8-10-14-29)57-38(60)21-20-34(45(57)65)53-41(61)33(52-44(40)64)22-24-71(6)69/h8-10,13-14,16-19,27-28,32-36,38-40,58,60H,7,11-12,15,20-26H2,1-6H3,(H,51,59)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H3,49,50,68)/t28-,32+,33+,34+,35+,36+,38-,39+,40+,71?/m1/s1

Standard InChI Key:  BXHWJLMKHQWINS-LUAAMPHOSA-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: 1012.20

Molecular Weight (Monoisotopic): 1011.4736

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