ID: ALA1784749

Max Phase: Preclinical

Molecular Formula: C42H59N7O10

Molecular Weight: 821.97

Molecule Type: Protein

Representations

Synonyms (1): Nobilamide A
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C42H59N7O10/c1-9-30(42(58)59)45-36(52)25(6)43-40(56)34(24(4)5)48-41(57)35(26(7)50)49-39(55)33(22-29-18-14-11-15-19-29)47-37(53)31(20-23(2)3)46-38(54)32(44-27(8)51)21-28-16-12-10-13-17-28/h9-19,23-26,31-35,50H,20-22H2,1-8H3,(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,57)(H,49,55)(H,58,59)/b30-9-/t25-,26+,31+,32+,33-,34-,35+/m0/s1

Standard InChI Key:  ZDZXQQBZZWAJHB-AFAPNTMHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 821.97

Molecular Weight (Monoisotopic): 821.4323

AlogP: 0.61

#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: 3.72

CX Basic pKa:

CX LogP: 1.19

CX LogD: -2.11

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.07

Np Likeness Score: 0.06

References

1. Lin Z, Reilly CA, Antemano R, Hughen RW, Marett L, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW..  (2011)  Nobilamides A-H, long-acting transient receptor potential vanilloid-1 (TRPV1) antagonists from mollusk-associated bacteria.,  54  (11): [PMID:21524089] [10.1021/jm101621u]

Source

Source(1):

• Scientific Literature