ID: ALA4517021

Max Phase: Preclinical

Molecular Formula: C119H204N34O32S

Molecular Weight: 2655.21

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](C)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/C119H204N34O32S/c1-20-65(14)92(112(180)145-82(55-90(160)161)105(173)146-83(53-63(10)11)115(183)153-47-30-38-87(153)110(178)149-91(64(12)13)111(179)140-73(33-24-25-42-120)98(166)137-75(36-28-45-130-119(126)127)99(167)136-74(35-27-44-129-118(124)125)97(165)134-68(17)116(184)185)150-100(168)76(39-40-89(158)159)138-108(176)85(58-155)148-113(181)93(69(18)156)151-106(174)80(52-62(8)9)144-103(171)79(51-61(6)7)143-102(170)78(50-60(4)5)142-101(169)77(49-59(2)3)141-94(162)66(15)132-107(175)84(57-154)147-104(172)81(54-70-31-22-21-23-32-70)135-88(157)56-131-96(164)72(34-26-43-128-117(122)123)139-109(177)86-37-29-46-152(86)114(182)67(16)133-95(163)71(121)41-48-186-19/h21-23,31-32,59-69,71-87,91-93,154-156H,20,24-30,33-58,120-121H2,1-19H3,(H,131,164)(H,132,175)(H,133,163)(H,134,165)(H,135,157)(H,136,167)(H,137,166)(H,138,176)(H,139,177)(H,140,179)(H,141,162)(H,142,169)(H,143,170)(H,144,171)(H,145,180)(H,146,173)(H,147,172)(H,148,181)(H,149,178)(H,150,168)(H,151,174)(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-,69+,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:  DNMPOJVGHFSVRD-KDUJSWSASA-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: 2655.21

Molecular Weight (Monoisotopic): 2653.5102

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