ID: ALA4846497

Max Phase: Preclinical

Molecular Formula: C49H80N10O12

Molecular Weight: 1001.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O

Standard InChI:  InChI=1S/C49H80N10O12/c1-25(2)20-32-47(69)59(14)41(30(11)61)46(68)56-38(27(5)6)48(70)57(12)34(21-31-18-16-15-17-19-31)43(65)50-23-36(63)54-37(26(3)4)44(66)53-33(24-60)42(64)55-39(28(7)8)49(71)58(13)40(29(9)10)45(67)51-22-35(62)52-32/h15-19,25-30,32-34,37-41,60-61H,20-24H2,1-14H3,(H,50,65)(H,51,67)(H,52,62)(H,53,66)(H,54,63)(H,55,64)(H,56,68)/t30-,32+,33+,34+,37+,38+,39+,40+,41+/m1/s1

Standard InChI Key:  XDKZAPYHHPZYCN-MZTMBFBRSA-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: 1001.24

Molecular Weight (Monoisotopic): 1000.5957

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