ID: ALA5183252

Max Phase: Preclinical

Molecular Formula: C135H199N37O42

Molecular Weight: 3012.29

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C135H199N37O42/c1-65(2)50-88(110(141)191)158-123(204)94(56-75-59-148-80-27-17-16-26-78(75)80)163-118(199)86(41-45-102(140)183)157-131(212)107(67(5)6)171-126(207)92(52-71-22-12-10-13-23-71)162-124(205)95(57-105(187)188)164-117(198)85(40-44-101(139)182)151-111(192)68(7)150-114(195)82(29-20-48-146-134(142)143)153-115(196)83(30-21-49-147-135(144)145)155-129(210)98(63-175)168-125(206)96(58-106(189)190)165-120(201)89(51-66(3)4)159-121(202)90(54-73-31-35-76(179)36-32-73)160-116(197)81(28-18-19-47-136)154-128(209)97(62-174)167-122(203)91(55-74-33-37-77(180)38-34-74)161-119(200)87(42-46-104(185)186)156-130(211)99(64-176)169-133(214)109(70(9)178)172-127(208)93(53-72-24-14-11-15-25-72)166-132(213)108(69(8)177)170-103(184)60-149-113(194)84(39-43-100(138)181)152-112(193)79(137)61-173/h10-17,22-27,31-38,59,65-70,79,81-99,107-109,148,173-180H,18-21,28-30,39-58,60-64,136-137H2,1-9H3,(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,191)(H,149,194)(H,150,195)(H,151,192)(H,152,193)(H,153,196)(H,154,209)(H,155,210)(H,156,211)(H,157,212)(H,158,204)(H,159,202)(H,160,197)(H,161,200)(H,162,205)(H,163,199)(H,164,198)(H,165,201)(H,166,213)(H,167,203)(H,168,206)(H,169,214)(H,170,184)(H,171,207)(H,172,208)(H,185,186)(H,187,188)(H,189,190)(H4,142,143,146)(H4,144,145,147)/t68-,69+,70+,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-/m0/s1

Standard InChI Key:  LCPUAJWQZPHSID-CMHKWSRRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3012.29

Molecular Weight (Monoisotopic): 3010.4573

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. Li L, Dai S, Liu JY, Wu W, Zhao QX, Wang X, Wang N, Xu ZH..  (2022)  Antagonistic Effect and In Vitro Activity of Dauricine on Glucagon Receptor.,  85  (8.0): [PMID:35834753] [10.1021/acs.jnatprod.2c00446]

Source

Source(1):

• Scientific Literature