ID: ALA458302

Max Phase: Preclinical

Molecular Formula: C16H25N7O8

Molecular Weight: 443.42

Molecule Type: Small molecule

Representations

Synonyms (2): Ningnamycin | Ningnanmycin
Synonyms from Alternative Forms(2):

Canonical SMILES:  CNCC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O

Standard InChI:  InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11+,12-,15+/m0/s1

Standard InChI Key:  AMNAZJFEONUVTD-KEWDHRJRSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 443.42

Molecular Weight (Monoisotopic): 443.1765

AlogP: -5.89

#Rotatable Bonds: 8

Polar Surface Area: 244.15

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.50

CX LogP: -6.28

CX LogD: -7.41

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.19

Np Likeness Score: 0.80

References

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Source

Source(1):

• Scientific Literature