ID: ALA4294857

Max Phase: Preclinical

Molecular Formula: C42H61N7O10

Molecular Weight: 823.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C42H61N7O10/c1-9-33(51)45-31(21-28-16-12-10-13-17-28)38(54)46-30(20-23(2)3)37(53)47-32(22-29-18-14-11-15-19-29)39(55)49-35(27(8)50)41(57)48-34(24(4)5)40(56)43-25(6)36(52)44-26(7)42(58)59/h10-19,23-27,30-32,34-35,50H,9,20-22H2,1-8H3,(H,43,56)(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,49,55)(H,58,59)/t25-,26-,27+,30+,31+,32-,34-,35+/m0/s1

Standard InChI Key:  JTDQCSXBEMHHGP-SQYOZTTOSA-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: 823.99

Molecular Weight (Monoisotopic): 823.4480

AlogP: 0.48

#Rotatable Bonds: 23

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: 3.63

CX Basic pKa:

CX LogP: 1.55

CX LogD: -1.79

Aromatic Rings: 2

Heavy Atoms: 59

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