ID: ALA4280811

Max Phase: Preclinical

Molecular Formula: C41H57N7O10

Molecular Weight: 807.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C41H57N7O10/c1-8-29(41(57)58)45-36(52)25(6)42-35(51)24(5)43-40(56)34(26(7)49)48-39(55)32(22-28-18-14-11-15-19-28)47-37(53)30(20-23(3)4)46-38(54)31(44-33(50)9-2)21-27-16-12-10-13-17-27/h8,10-19,23-26,30-32,34,49H,9,20-22H2,1-7H3,(H,42,51)(H,43,56)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,57,58)/b29-8-/t24-,25-,26+,30+,31+,32-,34+/m0/s1

Standard InChI Key:  VLMWNBUSXYJWMJ-KMMYFNPOSA-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: 807.95

Molecular Weight (Monoisotopic): 807.4167

AlogP: 0.36

#Rotatable Bonds: 22

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: 3.95

CX Basic pKa:

CX LogP: 1.00

CX LogD: -2.19

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.01

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