ID: ALA4777259

Max Phase: Preclinical

Molecular Formula: C149H255N45O44S

Molecular Weight: 3413.02

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](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(=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)NCC(C)C(=O)NCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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)O

Standard InChI:  InChI=1S/C149H255N45O44S/c1-17-79(9)118(142(233)168-68-81(11)120(211)166-69-82(12)122(213)176-96(45-51-111(201)202)124(215)169-73-110(200)174-102(56-65-239-16)135(226)190-107(75-196)141(232)180-91(37-22-27-58-151)131(222)188-105(67-86-71-165-88-35-20-19-34-87(86)88)140(231)189-106(74-195)126(217)167-70-83(13)121(212)175-95(43-33-64-164-149(160)161)129(220)178-90(36-21-26-57-150)130(221)186-103(146(237)238)40-25-30-61-154)193-138(229)99(44-50-108(155)198)177-123(214)84(14)171-127(218)94(42-32-63-163-148(158)159)184-143(234)116(77(5)6)191-136(227)93(39-24-29-60-153)179-134(225)100(48-54-114(207)208)182-128(219)89(41-31-62-162-147(156)157)173-109(199)72-170-125(216)97(46-52-112(203)204)181-139(230)104(66-76(3)4)187-132(223)92(38-23-28-59-152)185-145(236)119(80(10)18-2)194-144(235)117(78(7)8)192-137(228)101(49-55-115(209)210)183-133(224)98(172-85(15)197)47-53-113(205)206/h19-20,34-35,71,76-84,89-107,116-119,165,195-196H,17-18,21-33,36-70,72-75,150-154H2,1-16H3,(H2,155,198)(H,166,211)(H,167,217)(H,168,233)(H,169,215)(H,170,216)(H,171,218)(H,172,197)(H,173,199)(H,174,200)(H,175,212)(H,176,213)(H,177,214)(H,178,220)(H,179,225)(H,180,232)(H,181,230)(H,182,219)(H,183,224)(H,184,234)(H,185,236)(H,186,221)(H,187,223)(H,188,222)(H,189,231)(H,190,226)(H,191,227)(H,192,228)(H,193,229)(H,194,235)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,237,238)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/t79-,80-,81?,82?,83-,84-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-/m0/s1

Standard InChI Key:  IOMTYEAZBYJHFQ-KUKKOASDSA-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: 3413.02

Molecular Weight (Monoisotopic): 3410.8820

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