(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-({2-[({[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy}carbonyl)oxy]ethyl}disulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid

ID: ALA438083

PubChem CID: 44418270

Max Phase: Preclinical

Molecular Formula: C63H69N17O23S2

Molecular Weight: 1496.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@]1(OC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C63H69N17O23S2/c1-2-63(34-19-42-47-30(18-29-6-3-4-7-35(29)72-47)25-80(42)56(94)33(34)26-102-59(63)99)103-62(100)101-16-17-104-105-27-41(58(97)98)77-54(92)40(22-46(86)87)76-53(91)39(21-45(84)85)75-51(89)36(8-5-15-67-60(64)65)73-52(90)38(20-44(82)83)71-43(81)14-13-37(57(95)96)74-50(88)28-9-11-31(12-10-28)68-23-32-24-69-49-48(70-32)55(93)79-61(66)78-49/h3-4,6-7,9-12,18-19,24,36-41,68H,2,5,8,13-17,20-23,25-27H2,1H3,(H,71,81)(H,73,90)(H,74,88)(H,75,89)(H,76,91)(H,77,92)(H,82,83)(H,84,85)(H,86,87)(H,95,96)(H,97,98)(H4,64,65,67)(H3,66,69,78,79,93)/t36-,37-,38-,39-,40-,41-,63-/m0/s1

Standard InChI Key:  VCDVQIGXKKCJLI-PZQGEMNASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA438083

   (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heni

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

Calculated Properties

Molecular Weight: 1496.47

Molecular Weight (Monoisotopic): 1495.4194

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. Henne WA, Doorneweerd DD, Hilgenbrink AR, Kularatne SA, Low PS..  (2006)  Synthesis and activity of a folate peptide camptothecin prodrug.,  16  (20): [PMID:16901694] [10.1016/j.bmcl.2006.07.076]

Source

Source(1):

• Scientific Literature