ID: ALA4568879

Max Phase: Preclinical

Molecular Formula: C119H204N34O32S2

Molecular Weight: 2687.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=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/C119H204N34O32S2/c1-19-65(14)92(112(180)144-81(54-90(160)161)104(172)145-82(52-63(10)11)115(183)153-46-29-37-87(153)110(178)149-91(64(12)13)111(179)139-72(32-23-24-41-120)97(165)136-74(35-27-44-130-119(126)127)98(166)135-73(34-26-43-129-118(124)125)96(164)133-67(16)116(184)185)150-99(167)75(38-39-89(158)159)137-106(174)84(57-155)147-113(181)93(68(17)156)151-105(173)79(51-62(8)9)142-101(169)77(49-60(4)5)140-100(168)76(48-59(2)3)141-102(170)78(50-61(6)7)143-108(176)85(58-186)148-107(175)83(56-154)146-103(171)80(53-69-30-21-20-22-31-69)134-88(157)55-131-95(163)71(33-25-42-128-117(122)123)138-109(177)86-36-28-45-152(86)114(182)66(15)132-94(162)70(121)40-47-187-18/h20-22,30-31,59-68,70-87,91-93,154-156,186H,19,23-29,32-58,120-121H2,1-18H3,(H,131,163)(H,132,162)(H,133,164)(H,134,157)(H,135,166)(H,136,165)(H,137,174)(H,138,177)(H,139,179)(H,140,168)(H,141,170)(H,142,169)(H,143,176)(H,144,180)(H,145,172)(H,146,171)(H,147,181)(H,148,175)(H,149,178)(H,150,167)(H,151,173)(H,158,159)(H,160,161)(H,184,185)(H4,122,123,128)(H4,124,125,129)(H4,126,127,130)/t65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,91-,92-,93-/m0/s1

Standard InChI Key:  DPEUWKZJZIPZKE-XUBPDHCDSA-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: 2687.28

Molecular Weight (Monoisotopic): 2685.4822

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