ID: ALA4864297

Max Phase: Preclinical

Molecular Formula: C50H87N7O13

Molecular Weight: 994.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC1CC(=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/C50H87N7O13/c1-12-13-14-15-16-17-18-19-33-26-40(58)51-34(20-21-41(59)60)44(63)52-35(22-28(2)3)45(64)54-37(24-30(6)7)48(67)57-43(32(10)11)49(68)55-38(27-42(61)62)47(66)53-36(23-29(4)5)46(65)56-39(25-31(8)9)50(69)70-33/h28-39,43H,12-27H2,1-11H3,(H,51,58)(H,52,63)(H,53,66)(H,54,64)(H,55,68)(H,56,65)(H,57,67)(H,59,60)(H,61,62)/t33?,34-,35-,36-,37-,38-,39-,43-/m0/s1

Standard InChI Key:  KRGKDGCQQICPEO-JTQBGTEASA-N

Molecule Features

Natural Product: No

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: 994.28

Molecular Weight (Monoisotopic): 993.6362

AlogP: 4.02

#Rotatable Bonds: 22

Polar Surface Area: 304.60

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 5.07

CX LogD: -1.16

Aromatic Rings: 0

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: 0.91

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