ID: ALA1955928

Max Phase: Preclinical

Molecular Formula: C62H82N10O12

Molecular Weight: 1159.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C62H82N10O12/c1-5-39(3)51-57(77)65-47(35-41-23-11-7-12-24-41)53(73)63-33-22-20-32-46(68-62(84)70-50(60(81)82)38-44-29-17-10-18-30-44)56(76)72-52(40(4)6-2)58(78)66-48(36-42-25-13-8-14-26-42)54(74)64-34-21-19-31-45(55(75)71-51)67-61(83)69-49(59(79)80)37-43-27-15-9-16-28-43/h7-18,23-30,39-40,45-52H,5-6,19-22,31-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,77)(H,66,78)(H,71,75)(H,72,76)(H,79,80)(H,81,82)(H2,67,69,83)(H2,68,70,84)/t39-,40-,45+,46+,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  DXOGQWDGTNUZRO-ZBRHJGNSSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 1159.40

Molecular Weight (Monoisotopic): 1158.6114

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:

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QED Weighted:

Np Likeness Score:

References

1. Cheruku P, Plaza A, Lauro G, Keffer J, Lloyd JR, Bifulco G, Bewley CA..  (2012)  Discovery and synthesis of namalide reveals a new anabaenopeptin scaffold and peptidase inhibitor.,  55  (2): [PMID:22168797] [10.1021/jm201238p]

Source

Source(1):

• Scientific Literature