ID: ALA4288050

Max Phase: Preclinical

Molecular Formula: C40H55N7O10

Molecular Weight: 793.92

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](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC)[C@@H](C)O)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C40H55N7O10/c1-8-28(40(56)57)44-34(50)24(6)42-38(54)32(22(3)4)46-39(55)33(25(7)48)47-37(53)30(21-27-18-14-11-15-19-27)45-35(51)23(5)41-36(52)29(43-31(49)9-2)20-26-16-12-10-13-17-26/h8,10-19,22-25,29-30,32-33,48H,9,20-21H2,1-7H3,(H,41,52)(H,42,54)(H,43,49)(H,44,50)(H,45,51)(H,46,55)(H,47,53)(H,56,57)/b28-8-/t23-,24-,25+,29+,30-,32-,33+/m0/s1

Standard InChI Key:  WMFBXIOGEOGMQH-ZUXWGMGWSA-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: 793.92

Molecular Weight (Monoisotopic): 793.4010

AlogP: -0.03

#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: 0.63

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.03

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