ID: ALA5185575

Max Phase: Preclinical

Molecular Formula: C118H193N39O29

Molecular Weight: 2622.09

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C118H193N39O29/c1-15-62(9)90(110(183)145-75(36-26-48-134-117(127)128)99(172)139-65(12)95(168)153-89(61(7)8)109(182)155-91(63(10)16-2)111(184)149-81(53-69-31-21-18-22-32-69)105(178)156-92(67(14)160)112(185)151-83(58-159)106(179)142-73(93(120)166)34-24-46-132-115(123)124)154-104(177)80(52-68-29-19-17-20-30-68)147-102(175)77(43-44-87(164)165)143-100(173)74(35-25-47-133-116(125)126)141-85(162)55-137-98(171)82(57-158)150-103(176)78(51-59(3)4)146-101(174)76(37-27-49-135-118(129)130)144-108(181)88(60(5)6)152-86(163)56-136-97(170)79(54-70-39-41-71(161)42-40-70)148-107(180)84-38-28-50-157(84)113(186)66(13)140-94(167)64(11)138-96(169)72(119)33-23-45-131-114(121)122/h17-22,29-32,39-42,59-67,72-84,88-92,158-161H,15-16,23-28,33-38,43-58,119H2,1-14H3,(H2,120,166)(H,136,170)(H,137,171)(H,138,169)(H,139,172)(H,140,167)(H,141,162)(H,142,179)(H,143,173)(H,144,181)(H,145,183)(H,146,174)(H,147,175)(H,148,180)(H,149,184)(H,150,176)(H,151,185)(H,152,163)(H,153,168)(H,154,177)(H,155,182)(H,156,178)(H,164,165)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)/t62-,63-,64-,65-,66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,88-,89-,90-,91-,92-/m0/s1

Standard InChI Key:  OGQDNGLKSDCLQV-OZFDHOBGSA-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: 2622.09

Molecular Weight (Monoisotopic): 2620.4826

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. Gay EA, Guan D, Van Voorhies K, Vasukuttan V, Mathews KM, Besheer J, Jin C..  (2022)  Discovery and Characterization of the First Nonpeptide Antagonists for the Relaxin-3/RXFP3 System.,  65  (11.0): [PMID:35594150] [10.1021/acs.jmedchem.2c00508]

Source

Source(1):

• Scientific Literature