ID: ALA4470851

Max Phase: Preclinical

Molecular Formula: C118H202N34O31S2

Molecular Weight: 2657.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C118H202N34O31S2/c1-19-65(14)92(112(179)144-81(54-90(159)160)104(171)145-82(52-63(10)11)114(181)152-46-29-37-86(152)109(176)148-91(64(12)13)111(178)139-72(32-23-24-41-119)97(164)137-74(35-27-44-129-118(125)126)98(165)136-73(34-26-43-128-117(123)124)96(163)133-67(16)115(182)183)149-99(166)75(38-39-89(157)158)134-87(155)56-131-110(177)93(68(17)154)150-105(172)79(51-62(8)9)142-101(168)77(49-60(4)5)140-100(167)76(48-59(2)3)141-102(169)78(50-61(6)7)143-107(174)84(58-184)147-106(173)83(57-153)146-103(170)80(53-69-30-21-20-22-31-69)135-88(156)55-130-95(162)71(33-25-42-127-116(121)122)138-108(175)85-36-28-45-151(85)113(180)66(15)132-94(161)70(120)40-47-185-18/h20-22,30-31,59-68,70-86,91-93,153-154,184H,19,23-29,32-58,119-120H2,1-18H3,(H,130,162)(H,131,177)(H,132,161)(H,133,163)(H,134,155)(H,135,156)(H,136,165)(H,137,164)(H,138,175)(H,139,178)(H,140,167)(H,141,169)(H,142,168)(H,143,174)(H,144,179)(H,145,171)(H,146,170)(H,147,173)(H,148,176)(H,149,166)(H,150,172)(H,157,158)(H,159,160)(H,182,183)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-/m0/s1

Standard InChI Key:  WUYRHUFIUFJVQU-XJUNAYMOSA-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: 2657.25

Molecular Weight (Monoisotopic): 2655.4717

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.  (2014)  Method for identifying modulators of GPCR GPR1 function, 

Source

Source(1):

• Patent Bioactivity Data