ID: ALA3349627

Max Phase: Preclinical

Molecular Formula: C105H158N34O37

Molecular Weight: 2488.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)N[C@@H](CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C105H158N34O37/c1-8-51(5)82(138-91(162)60(25-18-34-116-103(112)113)128-94(165)66(41-80(151)152)130-97(168)83(52(6)9-2)139-90(161)58(23-16-32-114-101(108)109)123-77(148)44-117-75(146)43-118-86(157)63(36-54-19-12-10-13-20-54)134-104(175)136-69(100(173)174)42-81(153)154)96(167)121-45-76(147)122-53(7)84(155)126-61(30-31-72(106)143)89(160)132-70(48-140)87(158)120-46-78(149)125-62(35-50(3)4)85(156)119-47-79(150)137-105(176)135-68(99(171)172)40-74(145)124-65(39-73(107)144)93(164)133-71(49-141)95(166)129-64(37-55-21-14-11-15-22-55)92(163)127-59(24-17-33-115-102(110)111)88(159)131-67(98(169)170)38-56-26-28-57(142)29-27-56/h10-15,19-22,26-29,50-53,58-71,82-83,140-142H,8-9,16-18,23-25,30-49H2,1-7H3,(H2,106,143)(H2,107,144)(H,117,146)(H,118,157)(H,119,156)(H,120,158)(H,121,167)(H,122,147)(H,123,148)(H,124,145)(H,125,149)(H,126,155)(H,127,163)(H,128,165)(H,129,166)(H,130,168)(H,131,159)(H,132,160)(H,133,164)(H,138,162)(H,139,161)(H,151,152)(H,153,154)(H,169,170)(H,171,172)(H,173,174)(H4,108,109,114)(H4,110,111,115)(H4,112,113,116)(H2,134,136,175)(H2,135,137,150,176)/t51-,52-,53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,82-,83-/m0/s1

Standard InChI Key:  QCOMFBULFCHDLM-XJYKPDFSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2488.62

Molecular Weight (Monoisotopic): 2487.1527

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. DiMaio J, Jaramillo J, Wernic D, Grenier L, Welchner E, Adams J..  (1990)  Synthesis and biological activity of atrial natriuretic factor analogues: effect of modifications to the disulfide bridge.,  33  (2): [PMID:2153824] [10.1021/jm00164a031]

Source

Source(1):

• Scientific Literature