1-(3-((2S,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-di-sec-butyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-15-yl)propyl)guanidine

ID: ALA1076836

Chembl Id: CHEMBL1076836

Cas Number: 1207348-80-8

PubChem CID: 45379841

Max Phase: Preclinical

Molecular Formula: C38H61N9O8

Molecular Weight: 771.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)OC1=O

Standard InChI:  InChI=1S/C38H61N9O8/c1-8-21(3)30-37(53)55-23(5)29(39)34(50)43-25(16-13-19-42-38(40)41)32(48)44-26-17-18-28(54-7)47(35(26)51)31(22(4)9-2)36(52)46(6)27(33(49)45-30)20-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-31H,8-9,13,16-20,39H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,42)/t21-,22-,23+,25-,26-,27-,28+,29-,30-,31-/m0/s1

Standard InChI Key:  JVWJZPMAMBSFIP-XNOZVUHISA-N

Alternative Forms

1. Parent:

   

   ALA1076836

   Micropeptin MZ771

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 771.96

Molecular Weight (Monoisotopic): 771.4643

AlogP: 0.10

#Rotatable Bonds: 11

Polar Surface Area: 251.37

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.84

CX Basic pKa: 11.58

CX LogP: 0.22

CX LogD: -1.92

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: 1.21

References

1. Zafrir E, Carmeli S..  (2010)  Micropeptins from an Israeli fishpond water bloom of the cyanobacterium Microcystis sp.,  73  (3): [PMID:20028081] [10.1021/np900546u]

Source

Source(1):

• Scientific Literature