ID: ALA4847940

Max Phase: Preclinical

Molecular Formula: C51H84N10O12

Molecular Weight: 1029.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C51H84N10O12/c1-15-30(9)40-46(68)55-35(26-62)44(66)57-39(28(5)6)50(72)60(13)42(29(7)8)47(69)53-24-37(64)54-34(22-27(3)4)49(71)61(14)43(32(11)63)48(70)58-41(31(10)16-2)51(73)59(12)36(23-33-20-18-17-19-21-33)45(67)52-25-38(65)56-40/h17-21,27-32,34-36,39-43,62-63H,15-16,22-26H2,1-14H3,(H,52,67)(H,53,69)(H,54,64)(H,55,68)(H,56,65)(H,57,66)(H,58,70)/t30-,31-,32+,34-,35-,36-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  KJISDEBZJKFYSB-BBGRZBRUSA-N

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

Properties

Molecular Weight: 1029.29

Molecular Weight (Monoisotopic): 1028.6270

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Grunwald AL, Cartmell C, Kerr RG..  (2021)  Auyuittuqamides A-D, Cyclic Decapeptides from Sesquicillium microsporum RKAG 186 Isolated from Frobisher Bay Sediment.,  84  (1.0): [PMID:33356241] [10.1021/acs.jnatprod.0c00966]

Source

Source(1):

• Scientific Literature