ID: ALA5220850

Max Phase: Preclinical

Molecular Formula: C21H28N4O11

Molecular Weight: 512.47

Representations

Canonical SMILES:  O=C(N[C@H]1CCCCNC1=O)C1=C[C@H](O)[C@H](O)[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O1

Standard InChI:  InChI=1S/C21H28N4O11/c26-10-7-11(18(32)23-9-3-1-2-5-22-17(9)31)36-20(14(10)28)34-8-12-15(29)16(30)19(35-12)25-6-4-13(27)24-21(25)33/h4,6-7,9-10,12,14-16,19-20,26,28-30H,1-3,5,8H2,(H,22,31)(H,23,32)(H,24,27,33)/t9-,10-,12+,14-,15+,16+,19+,20-/m0/s1

Standard InChI Key:  TWEXFMKOAOBDMR-RCELOXIMSA-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: 512.47

Molecular Weight (Monoisotopic): 512.1755

AlogP: -4.08

#Rotatable Bonds: 6

Polar Surface Area: 221.67

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: -3.75

CX LogD: -3.76

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 0.96

References

1. Kusaka S, Yamamoto K, Shinohara M, Minato Y, Ichikawa S..  (2022)  Synthesis of capuramycin and its analogues via a Ferrier-type I reaction and their biological evaluation.,  73  [PMID:36191548] [10.1016/j.bmc.2022.117011]

Source

Source(1):

• Scientific Literature