ID: ALA4291448

Max Phase: Preclinical

Molecular Formula: C42H59N7O9

Molecular Weight: 805.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C42H59N7O9/c1-9-30(42(57)58)46-36(51)26(7)44-41(56)35(25(5)6)49-37(52)27(8)43-38(53)33(23-29-19-15-12-16-20-29)48-39(54)31(21-24(3)4)47-40(55)32(45-34(50)10-2)22-28-17-13-11-14-18-28/h9,11-20,24-27,31-33,35H,10,21-23H2,1-8H3,(H,43,53)(H,44,56)(H,45,50)(H,46,51)(H,47,55)(H,48,54)(H,49,52)(H,57,58)/b30-9-/t26-,27-,31+,32+,33-,35-/m0/s1

Standard InChI Key:  RFAKCLQWSBDQTH-ITIBPXQVSA-N

Molecule Features

Natural Product: No

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: 805.97

Molecular Weight (Monoisotopic): 805.4374

AlogP: 1.64

#Rotatable Bonds: 22

Polar Surface Area: 241.00

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 2.52

CX LogD: -0.78

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.10

References

1. Belleza OJV, Tun JO, Concepcion GP, Villaraza AJL..  (2018)  On the inhibition of capsaicin response in dorsal root ganglion neurons by nobilamide B and analogues: a structure-activity relationship study.,  9  (10): [PMID:30429972] [10.1039/C8MD00304A]

Source

Source(1):

• Scientific Literature