(3R,6S,9S,12S,15R)-3-((1H-indol-3-yl)methyl)-15-isobutyl-6,9,12-triisopropyl-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptaone

ID: ALA4557595

PubChem CID: 155554432

Max Phase: Preclinical

Molecular Formula: C37H56N8O7

Molecular Weight: 724.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1NC(=O)CNC(=O)CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C37H56N8O7/c1-19(2)15-26-34(49)43-31(21(5)6)36(51)45-32(22(7)8)37(52)44-30(20(3)4)35(50)42-27(16-23-17-39-25-12-10-9-11-24(23)25)33(48)38-14-13-28(46)40-18-29(47)41-26/h9-12,17,19-22,26-27,30-32,39H,13-16,18H2,1-8H3,(H,38,48)(H,40,46)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t26-,27-,30+,31+,32+/m1/s1

Standard InChI Key:  RRNVLHPABYDFDH-LJEKCCBPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557595

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 724.90

Molecular Weight (Monoisotopic): 724.4272

AlogP: 0.78

#Rotatable Bonds: 7

Polar Surface Area: 219.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: 0.89

References

1. Abdel-Wahab NM, Harwoko H, Müller WEG, Hamacher A, Kassack MU, Fouad MA, Kamel MS, Lin W, Ebrahim W, Liu Z, Proksch P..  (2019)  Cyclic heptapeptides from the soil-derived fungus Clonostachys rosea.,  27  (17): [PMID:31324567] [10.1016/j.bmc.2019.07.025]

Source

Source(1):

• Scientific Literature