ID: ALA4760133

Max Phase: Preclinical

Molecular Formula: C66H100N18O17

Molecular Weight: 1417.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C66H100N18O17/c1-5-36(2)54(84-58(93)45(18-13-29-73-66(71)72)78-55(90)38(4)76-59(94)47(31-40-19-23-42(86)24-20-40)80-56(91)37(3)75-57(92)44(69)16-9-11-27-67)64(99)74-34-53(89)77-50(33-52(70)88)62(97)83-51(35-85)63(98)82-49(32-41-21-25-43(87)26-22-41)61(96)81-48(30-39-14-7-6-8-15-39)60(95)79-46(65(100)101)17-10-12-28-68/h6-8,14-15,19-26,36-38,44-51,54,85-87H,5,9-13,16-18,27-35,67-69H2,1-4H3,(H2,70,88)(H,74,99)(H,75,92)(H,76,94)(H,77,89)(H,78,90)(H,79,95)(H,80,91)(H,81,96)(H,82,98)(H,83,97)(H,84,93)(H,100,101)(H4,71,72,73)/t36-,37-,38-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1

Standard InChI Key:  UOJFXGZXSAHJNS-UCYHXSMMSA-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: 1417.64

Molecular Weight (Monoisotopic): 1416.7514

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. Rahimi MN,Buckton LK,Zaiter SS,Kho J,Chan V,Guo A,Konesan J,Kwon S,Lam LKO,Lawler MF,Leong M,Moldovan GD,Neale DA,Thornton G,McAlpine SR.  (2018)  Synthesis and Structure-Activity Relationships of Inhibitors That Target the C-Terminal MEEVD on Heat Shock Protein 90.,  9  (2): [PMID:30555625] [10.1021/acsmedchemlett.7b00310]

Source

Source(1):

• Scientific Literature