ID: ALA4791290

Max Phase: Preclinical

Molecular Formula: C144H248N44O43S

Molecular Weight: 3315.90

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C144H248N44O43S/c1-19-75(11)112(138(227)164-78(14)116(205)160-63-77(13)115(204)180-100(67-189)118(207)161-66-106(197)167-95(51-59-232-18)128(217)182-103(70-192)135(224)188-114(80(16)193)140(229)179-99(62-82-64-159-84-35-22-21-34-83(82)84)132(221)183-102(69-191)134(223)171-86(36-23-27-52-145)122(211)170-90(42-33-58-158-144(154)155)123(212)169-87(37-24-28-53-146)124(213)176-96(141(230)231)39-26-30-55-148)186-130(219)92(43-47-104(149)195)168-117(206)79(15)163-120(209)89(41-32-57-157-143(152)153)174-136(225)110(73(7)8)185-133(222)98(61-72(5)6)178-127(216)93(45-49-108(200)201)172-121(210)85(40-31-56-156-142(150)151)166-105(196)65-162-119(208)101(68-190)181-131(220)97(60-71(3)4)177-125(214)88(38-25-29-54-147)175-139(228)113(76(12)20-2)187-137(226)111(74(9)10)184-129(218)94(46-50-109(202)203)173-126(215)91(165-81(17)194)44-48-107(198)199/h21-22,34-35,64,71-80,85-103,110-114,159,189-193H,19-20,23-33,36-63,65-70,145-148H2,1-18H3,(H2,149,195)(H,160,205)(H,161,207)(H,162,208)(H,163,209)(H,164,227)(H,165,194)(H,166,196)(H,167,197)(H,168,206)(H,169,212)(H,170,211)(H,171,223)(H,172,210)(H,173,215)(H,174,225)(H,175,228)(H,176,213)(H,177,214)(H,178,216)(H,179,229)(H,180,204)(H,181,220)(H,182,217)(H,183,221)(H,184,218)(H,185,222)(H,186,219)(H,187,226)(H,188,224)(H,198,199)(H,200,201)(H,202,203)(H,230,231)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t75-,76-,77-,78-,79-,80+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  JKCZBKIWAWVSRH-PWOTTZORSA-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: 3315.90

Molecular Weight (Monoisotopic): 3313.8293

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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S.  (2021)  Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases.,  64  (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533]

Source

Source(1):

• Scientific Literature