ID: ALA4277413

Max Phase: Preclinical

Molecular Formula: C37H57N7O10

Molecular Weight: 759.90

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C37H57N7O10/c1-10-25(37(53)54)41-31(47)21(7)39-35(51)29(20(5)6)43-36(52)30(23(9)45)44-32(48)22(8)38-33(49)26(17-19(3)4)42-34(50)27(40-28(46)11-2)18-24-15-13-12-14-16-24/h10,12-16,19-23,26-27,29-30,45H,11,17-18H2,1-9H3,(H,38,49)(H,39,51)(H,40,46)(H,41,47)(H,42,50)(H,43,52)(H,44,48)(H,53,54)/b25-10-/t21-,22-,23+,26+,27+,29-,30+/m0/s1

Standard InChI Key:  LWKNDBBJJDBFPU-SZMYSRIKSA-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: 759.90

Molecular Weight (Monoisotopic): 759.4167

AlogP: -0.22

#Rotatable Bonds: 21

Polar Surface Area: 261.23

Molecular Species: ACID

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 0.23

CX LogD: -3.06

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: -0.02

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