ID: ALA5176447

Max Phase: Preclinical

Molecular Formula: C53H95N7O14

Molecular Weight: 1054.38

Representations

Canonical SMILES:  CCC(C)CCCCCCCC[C@@H](O)CC(=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(=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)O)C(C)C

Standard InChI:  InChI=1S/C53H95N7O14/c1-13-35(12)20-18-16-14-15-17-19-21-36(61)28-43(62)54-37(22-23-44(63)64)47(67)55-38(24-30(2)3)48(68)57-40(26-32(6)7)51(71)60-46(34(10)11)52(72)58-41(29-45(65)66)50(70)56-39(25-31(4)5)49(69)59-42(53(73)74)27-33(8)9/h30-42,46,61H,13-29H2,1-12H3,(H,54,62)(H,55,67)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)(H,63,64)(H,65,66)(H,73,74)/t35?,36-,37+,38+,39-,40-,41+,42+,46+/m1/s1

Standard InChI Key:  SRELWLIXVUCWPA-UFNABWCNSA-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: 1054.38

Molecular Weight (Monoisotopic): 1053.6937

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. Yan S, Zeng M, Wang H, Zhang H..  (2022)  Micromonospora: A Prolific Source of Bioactive Secondary Metabolites with Therapeutic Potential.,  65  (13.0): [PMID:35766919] [10.1021/acs.jmedchem.2c00626]

Source

Source(1):

• Scientific Literature