ID: ALA4846006

Max Phase: Preclinical

Molecular Formula: C52H86N10O12

Molecular Weight: 1043.32

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@@H](C)CC)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C52H86N10O12/c1-15-30(8)40-47(69)56-36(27-63)45(67)58-42(32(10)17-3)52(74)61(13)43(29(6)7)48(70)54-25-38(65)55-35(23-28(4)5)50(72)62(14)44(33(11)64)49(71)59-41(31(9)16-2)51(73)60(12)37(24-34-21-19-18-20-22-34)46(68)53-26-39(66)57-40/h18-22,28-33,35-37,40-44,63-64H,15-17,23-27H2,1-14H3,(H,53,68)(H,54,70)(H,55,65)(H,56,69)(H,57,66)(H,58,67)(H,59,71)/t30-,31-,32-,33+,35-,36-,37-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  IPCZOWDKWCZGNZ-GVIQAERMSA-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: 1043.32

Molecular Weight (Monoisotopic): 1042.6427

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