ID: ALA4853367

Max Phase: Preclinical

Molecular Formula: C52H91N7O13

Molecular Weight: 1022.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1

Standard InChI:  InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37-,38-,39-,40-,41-,45-/m0/s1

Standard InChI Key:  AFWTZXXDGQBIKW-PORAERMNSA-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: 1022.34

Molecular Weight (Monoisotopic): 1021.6675

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. Robertson AW, Sandoval J, Mohamed OG, Zhuang Y, Gallagher EE, Schmidt J, Caratelli L, Menon A, Schultz PJ, Torrez RM, Hay CL, Bell BA, Price PA, Garner AL, Tripathi A..  (2021)  Discovery of Surfactins as Inhibitors of MicroRNA Processing Using Cat-ELCCA.,  12  (6.0): [PMID:34141065] [10.1021/acsmedchemlett.1c00046]

Source

Source(1):

• Scientific Literature