ID: ALA4788675

Max Phase: Preclinical

Molecular Formula: C126H215N39O37

Molecular Weight: 2868.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[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](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)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)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C126H215N39O37/c1-14-16-40-92(120(198)162-91(64-167)119(197)165-101(71(11)168)123(201)160-89(57-74-60-142-76-32-20-19-31-75(74)76)118(196)161-90(63-166)108(186)143-58-68(8)103(181)151-83(39-30-55-141-126(136)137)113(191)155-80(35-22-25-50-128)112(190)154-79(34-21-24-49-127)111(189)150-77(102(131)180)33-18-17-27-52-138-72(12)169)202-98(179)62-146-107(185)84(42-46-95(173)174)152-104(182)69(9)59-144-121(199)100(67(7)15-2)164-116(194)86(41-45-93(130)171)153-105(183)70(10)147-109(187)82(38-29-54-140-125(134)135)159-122(200)99(66(5)6)163-115(193)81(36-23-26-51-129)156-114(192)87(44-48-97(177)178)158-110(188)78(37-28-53-139-124(132)133)149-94(172)61-145-106(184)85(43-47-96(175)176)157-117(195)88(56-65(3)4)148-73(13)170/h19-20,31-32,60,65-71,77-92,99-101,142,166-168H,14-18,21-30,33-59,61-64,127-129H2,1-13H3,(H2,130,171)(H2,131,180)(H,138,169)(H,143,186)(H,144,199)(H,145,184)(H,146,185)(H,147,187)(H,148,170)(H,149,172)(H,150,189)(H,151,181)(H,152,182)(H,153,183)(H,154,190)(H,155,191)(H,156,192)(H,157,195)(H,158,188)(H,159,200)(H,160,201)(H,161,196)(H,162,198)(H,163,193)(H,164,194)(H,165,197)(H,173,174)(H,175,176)(H,177,178)(H4,132,133,139)(H4,134,135,140)(H4,136,137,141)/t67-,68-,69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-/m0/s1

Standard InChI Key:  NGTFVUQHMBUSEV-WQQKAAPFSA-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: 2868.34

Molecular Weight (Monoisotopic): 2866.6141

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