ID: ALA4437232

Max Phase: Preclinical

Molecular Formula: C25H30N4O5

Molecular Weight: 466.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O

Standard InChI:  InChI=1S/C25H30N4O5/c1-14(2)21-25(34)29(4)20(13-16-9-11-17(30)12-10-16)24(33)27-19-8-6-5-7-18(19)23(32)26-15(3)22(31)28-21/h5-12,14-15,20-21,30H,13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)/t15-,20-,21-/m0/s1

Standard InChI Key:  KYKNTIAQEZNAMR-JHVJFLLYSA-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: 466.54

Molecular Weight (Monoisotopic): 466.2216

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 127.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: 1.12

References

1. Fukuda T, Nagai K, Yagi A, Kobayashi K, Uchida R, Yasuhara T, Tomoda H..  (2019)  Nectriatide, a Potentiator of Amphotericin B Activity from Nectriaceae sp. BF-0114.,  82  (10): [PMID:31498627] [10.1021/acs.jnatprod.8b01056]

Source

Source(1):

• Scientific Literature