ID: ALA5200139

Max Phase: Preclinical

Molecular Formula: C52H93N7O14

Molecular Weight: 1040.35

Representations

Canonical SMILES:  CC(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/C52H93N7O14/c1-29(2)19-17-15-13-14-16-18-20-35(60)27-42(61)53-36(21-22-43(62)63)46(66)54-37(23-30(3)4)47(67)56-39(25-32(7)8)50(70)59-45(34(11)12)51(71)57-40(28-44(64)65)49(69)55-38(24-31(5)6)48(68)58-41(52(72)73)26-33(9)10/h29-41,45,60H,13-28H2,1-12H3,(H,53,61)(H,54,66)(H,55,69)(H,56,67)(H,57,71)(H,58,68)(H,59,70)(H,62,63)(H,64,65)(H,72,73)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1

Standard InChI Key:  PAZKHQIXNLWTPW-JIXKVBNCSA-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: 1040.35

Molecular Weight (Monoisotopic): 1039.6781

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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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